diff -Naur lammps-7Nov09/doc/Section_commands.html lammps-9Nov09/doc/Section_commands.html --- lammps-7Nov09/doc/Section_commands.html 2009-11-05 12:59:04.000000000 -0700 +++ lammps-9Nov09/doc/Section_commands.html 2009-11-06 08:25:30.000000000 -0700 @@ -335,7 +335,7 @@ LAMMPS is built with the appropriate package.

-
atcsmd +
atcimdsmd
diff -Naur lammps-7Nov09/doc/Section_commands.txt lammps-9Nov09/doc/Section_commands.txt --- lammps-7Nov09/doc/Section_commands.txt 2009-11-05 12:59:04.000000000 -0700 +++ lammps-9Nov09/doc/Section_commands.txt 2009-11-06 08:25:30.000000000 -0700 @@ -451,6 +451,7 @@ "LAMMPS is built with the appropriate package"_Section_start.html#2_3. "atc"_fix_atc.html, +"imd"_fix_imd.html, "smd"_fix_smd.html :tb(c=4,ea=c) :line diff -Naur lammps-7Nov09/doc/fix_imd.html lammps-9Nov09/doc/fix_imd.html --- lammps-7Nov09/doc/fix_imd.html 1969-12-31 17:00:00.000000000 -0700 +++ lammps-9Nov09/doc/fix_imd.html 2009-11-06 08:46:42.000000000 -0700 @@ -0,0 +1,143 @@ + +
LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands +
+ + + + + + +
+ +

fix imd command +

+

Syntax: +

+
fix ID group-ID imd trate port keyword values ... 
+
+ +

Examples: +

+
fix vmd all imd 5678 
+fix comm all imd 8888 trate 5 unwrap on fscale 10.0 
+
+

Description: +

+

This fix implements the "Interactive MD" (IMD) protocol which allows +to connect an IMD client, for example the VMD visualization program, +to a running LAMMPS simulation and monitor the progress of the simulation +and interactively apply forces to selected atoms. +

+

Upon initialization of the fix, it will open a communication port +on the node with MPI task 0 and wait for an incoming connection. +As soon as an IMD client is connected, the simulation will continue +and the fix will send the current coordinates of the fix's group +to the IMD client at every trate MD step. When using r-RESPA, trate +applies to the steps of the outmost RESPA level. +During a run with an active IMD connection also the IMD client can +request to apply forces to selected atoms of the fix group. +

+

The port number selected must be an available network port number. +On many machines, port numbers < 1024 are reserved for accounts with +system manager privilege and specific applications. If multiple imd +fixes would be active at the same time, each needs to use a different +port number. +

+

The trate keyword allows to select how often the coordinate data +is sent to the IMD client. It can also be changed on request of +the IMD client through an IMD protocol message. +The unwrap keyword allows to send "unwrapped" coordinates to +the IMD client that undo the wrapping back of coordinates into +the principle unit cell, as done by default in LAMMPS. +The fscale keyword allows to apply a scaling factor to forces +transmitted by the IMD client. The IMD protocols stipulates that +forces are transferred in kcal/mol/angstrom under the assumption +that coordinates are given in angstrom. For LAMMPS runs with +different units or as a measure to tweak the forces generated +by the manipulation of the IMD client, this option allows to +make adjustments. +

+

To connect VMD to a waiting LAMMPS simulation on the same +machine with fix imd enabled, one needs to start VMD and load +a coordinate or topology file that matches the fix group. +When the VMD command prompts appears, one types the command line: +

+
imd connect localhost 5678 
+
+

This assumes that fix imd was started with 5678 as a port +number for the IMD protocol. +

+

The steps to do interactive manipulation of a running simulation +in VMD are the following: +

+

In the Mouse menu of the VMD Main window, select "Mouse -> Force -> Atom". +You may alternately select "Residue", or "Fragment" to apply forces to +whole residues or fragments. Your mouse can now be used to apply forces +to your simulation. Click on an atom, residue, or fragment and drag to +apply a force. Click quickly without moving the mouse to turn the force +off. You can also use a variety of 3D position trackers to apply forces +to your simulation. Trackers with force-feedback such as the Sensable +PHANTOM allow you to feel the forces you are applying to your molecules, +as if they were real objects. See the VMD IMD Homepage for +more details. +

+ + +

Restart, fix_modify, output, run start/stop, minimize info: +

+

The fix does not write any information to restart files. +

+

None of the fix_modify options are relevant +to this fix. +

+

If IMD control messages are received, a line of text describing +the message and its effect will be printed to the screen, if +screen output is active. +

+

No parameter of this fix can be used with the start/stop keywords of +the run command. This fix is not invoked during energy +minimization. +

+

Restrictions: +

+

This source code for this fix includes code developed by the +Theoretical and Computational Biophysics Group in the Beckman +Institute for Advanced Science and Technology at the University of +Illinois at Urbana-Champaign. +

+

This fix is part of the "user-imd" package. It is only enabled if +LAMMPS was built with that package. See the Making +LAMMPS section for more info. +

+

When used in combination with VMD, a topology or coordinate file +has to be loaded, which matches in number and ordering of atoms +the group the fix is applied to. The fix internally sorts atom +IDs by ascending integer value; in VMD (and thus the IMD protocol) +those will be assigned 0-based consecutive index numbers. +

+

When using multiple active IMD connections at the same time, +each needs to use a different port number. +

+

Related commands: none +

+

Default: none +

+
+ + diff -Naur lammps-7Nov09/doc/fix_imd.txt lammps-9Nov09/doc/fix_imd.txt --- lammps-7Nov09/doc/fix_imd.txt 1969-12-31 17:00:00.000000000 -0700 +++ lammps-9Nov09/doc/fix_imd.txt 2009-11-06 08:46:42.000000000 -0700 @@ -0,0 +1,133 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix imd command :h3 + +[Syntax:] + +fix ID group-ID imd trate port keyword values ... :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +imd = style name of this fix command :l +port = port number on which the fix listens for an IMD client :l +keyword = {unwrap} or {fscale} or {trate} :l + {unwrap} arg = {on} or {off} + off = coordinates are wrapped back into the principal unit cell (default) + on = "unwrapped" coordinates using the image flags used + {fscale} arg = factor + factor = floating point number to scale IMD forces (default: 1.0) + {trate} arg = transmission rate of coordinate data sets (default: 1) :pre +:ule + +[Examples:] + +fix vmd all imd 5678 +fix comm all imd 8888 trate 5 unwrap on fscale 10.0 :pre + +[Description:] + +This fix implements the "Interactive MD" (IMD) protocol which allows +to connect an IMD client, for example the VMD visualization program, +to a running LAMMPS simulation and monitor the progress of the simulation +and interactively apply forces to selected atoms. + +Upon initialization of the fix, it will open a communication port +on the node with MPI task 0 and wait for an incoming connection. +As soon as an IMD client is connected, the simulation will continue +and the fix will send the current coordinates of the fix's group +to the IMD client at every trate MD step. When using r-RESPA, trate +applies to the steps of the outmost RESPA level. +During a run with an active IMD connection also the IMD client can +request to apply forces to selected atoms of the fix group. + +The port number selected must be an available network port number. +On many machines, port numbers < 1024 are reserved for accounts with +system manager privilege and specific applications. If multiple imd +fixes would be active at the same time, each needs to use a different +port number. + +The {trate} keyword allows to select how often the coordinate data +is sent to the IMD client. It can also be changed on request of +the IMD client through an IMD protocol message. +The {unwrap} keyword allows to send "unwrapped" coordinates to +the IMD client that undo the wrapping back of coordinates into +the principle unit cell, as done by default in LAMMPS. +The {fscale} keyword allows to apply a scaling factor to forces +transmitted by the IMD client. The IMD protocols stipulates that +forces are transferred in kcal/mol/angstrom under the assumption +that coordinates are given in angstrom. For LAMMPS runs with +different units or as a measure to tweak the forces generated +by the manipulation of the IMD client, this option allows to +make adjustments. + +To connect VMD to a waiting LAMMPS simulation on the same +machine with fix imd enabled, one needs to start VMD and load +a coordinate or topology file that matches the fix group. +When the VMD command prompts appears, one types the command line: + +imd connect localhost 5678 :pre + +This assumes that {fix imd} was started with 5678 as a port +number for the IMD protocol. + +The steps to do interactive manipulation of a running simulation +in VMD are the following: + +In the Mouse menu of the VMD Main window, select "Mouse -> Force -> Atom". +You may alternately select "Residue", or "Fragment" to apply forces to +whole residues or fragments. Your mouse can now be used to apply forces +to your simulation. Click on an atom, residue, or fragment and drag to +apply a force. Click quickly without moving the mouse to turn the force +off. You can also use a variety of 3D position trackers to apply forces +to your simulation. Trackers with force-feedback such as the Sensable +PHANTOM allow you to feel the forces you are applying to your molecules, +as if they were real objects. See the "VMD IMD Homepage"_imdvmd for +more details. + +:link(imdvmd,http://www.ks.uiuc.edu/Research/vmd/imd/) + +[Restart, fix_modify, output, run start/stop, minimize info:] + +The fix does not write any information to restart files. + +None of the "fix_modify"_fix_modify.html options are relevant +to this fix. + +If IMD control messages are received, a line of text describing +the message and its effect will be printed to the screen, if +screen output is active. + +No parameter of this fix can be used with the {start/stop} keywords of +the "run"_run.html command. This fix is not invoked during "energy +minimization"_minimize.html. + +[Restrictions:] + +This source code for this fix includes code developed by the +Theoretical and Computational Biophysics Group in the Beckman +Institute for Advanced Science and Technology at the University of +Illinois at Urbana-Champaign. + +This fix is part of the "user-imd" package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#2_3 section for more info. + +When used in combination with VMD, a topology or coordinate file +has to be loaded, which matches in number and ordering of atoms +the group the fix is applied to. The fix internally sorts atom +IDs by ascending integer value; in VMD (and thus the IMD protocol) +those will be assigned 0-based consecutive index numbers. + +When using multiple active IMD connections at the same time, +each needs to use a different port number. + +[Related commands:] none + +[Default:] none + +:line diff -Naur lammps-7Nov09/doc/pair_eam.html lammps-9Nov09/doc/pair_eam.html --- lammps-7Nov09/doc/pair_eam.html 2009-11-05 12:59:04.000000000 -0700 +++ lammps-9Nov09/doc/pair_eam.html 2009-11-06 08:25:30.000000000 -0700 @@ -281,7 +281,7 @@ listed.

Modified EAM setfl files used with the eam/cd style must contain -exactly two elements, i.e. in the current implementation the cd/eam +exactly two elements, i.e. in the current implementation the eam/cd style only supports binary alloys. The first and second elements in the input EAM file are always taken as the A and B species.

diff -Naur lammps-7Nov09/doc/pair_eam.txt lammps-9Nov09/doc/pair_eam.txt --- lammps-7Nov09/doc/pair_eam.txt 2009-11-05 12:59:04.000000000 -0700 +++ lammps-9Nov09/doc/pair_eam.txt 2009-11-06 08:25:30.000000000 -0700 @@ -272,7 +272,7 @@ listed. Modified EAM {setfl} files used with the {eam/cd} style must contain -exactly two elements, i.e. in the current implementation the {cd/eam} +exactly two elements, i.e. in the current implementation the {eam/cd} style only supports binary alloys. The first and second elements in the input EAM file are always taken as the {A} and {B} species. diff -Naur lammps-7Nov09/examples/USER/imd/README lammps-9Nov09/examples/USER/imd/README --- lammps-7Nov09/examples/USER/imd/README 1969-12-31 17:00:00.000000000 -0700 +++ lammps-9Nov09/examples/USER/imd/README 2009-11-06 08:39:33.000000000 -0700 @@ -0,0 +1,44 @@ +Interactive MD example files using the fix imd command + +To run the demos, first start the LAMMPS simulation, during +initialization it will stop and wait for an IMD client to +connect. Then launch VMD on the same machine with the respective +script to connect and visualize the running simulation. For example: + +mpirun -np 4 lmp_linux -in in.melt_imd +vmd -e melt_imd-demo.vmd + +When exiting VMD, the simulation will wait for a new connection. To +terminate the LAMMPS simulation, type "imd kill" into the VMD command +line prompt. + +Examples: + + melt: + an adapted version of the 3d-LJ melt example. + the VMD visualization contains one highlighted + atom to play with force application through a + mouse: Open the Graphical Representations dialog, + Double-click on the first VDW representation + to disable it, click with the mouse on the blue + atom and - while holding the mouse button down - + drag the atom into some direction. A red arrow + should appear indicating direction and magnitude + of the force. Now double-click on the first VDW + representation again to re-enable the rest of + the atoms and watch the blue atom move. + + deca-ala-solv: + a solvated deca alanin helix. The mouse mode is + preset to move residues instead of individual + atoms. Disable the water rep and grab an atom + from the peptide and drag it to apply forces. + + deca-ala: + this is the same system as the previous, but + the fix is only applied to the peptide and thus + the corresponding vmd script needs a different + topology file with the matching number of atoms + to visualize it and receive the IMD data. + +In case of problems, contact . diff -Naur lammps-7Nov09/examples/USER/imd/data.deca-ala-solv lammps-9Nov09/examples/USER/imd/data.deca-ala-solv --- lammps-7Nov09/examples/USER/imd/data.deca-ala-solv 1969-12-31 17:00:00.000000000 -0700 +++ lammps-9Nov09/examples/USER/imd/data.deca-ala-solv 2009-11-06 08:39:33.000000000 -0700 @@ -0,0 +1,21892 @@ +deca-alanine helix in water with CHARMM-22 force field + +7093 atoms +4762 bonds +2513 angles +258 dihedrals +19 impropers + +14 atom types +13 bond types +25 angle types +32 dihedral types +3 improper types + +-15.9912 25.9912 xlo xhi +-17.9912 23.9912 ylo yhi +-16.037 24.037 zlo zhi + +Masses + +1 1.008 +2 1.008 +3 1.008 +4 1.008 +5 1.008 +6 12.011 +7 12.011 +8 12.011 +9 12.011 +10 14.007 +11 14.007 +12 15.999 +13 15.999 +14 15.9994 + +Pair Coeffs + +1 0.046 0.400014 0.046 0.400014 +2 0.046 0.400014 0.046 0.400014 +3 0.022 2.35197 0.022 2.35197 +4 0.046 0.400014 0.046 0.400014 +5 0.022 2.35197 0.022 2.35197 +6 0.11 3.56359 0.11 3.56359 +7 0.02 4.05359 0.01 3.38542 +8 0.08 3.6705 0.01 3.38542 +9 0.07 3.56359 0.07 3.56359 +10 0.2 3.29632 0.2 2.76179 +11 0.2 3.29632 0.2 3.29632 +12 0.12 3.02906 0.12 2.49452 +13 0.12 3.02906 0.12 3.02906 +14 0.1521 3.15057 0.1521 3.15057 + +Bond Coeffs + +1 250 1.49 +2 370 1.345 +3 620 1.23 +4 200 1.522 +5 525 1.26 +6 222.5 1.538 +7 330 1.08 +8 320 1.43 +9 200 1.48 +10 322 1.111 +11 440 0.997 +12 403 1.04 +13 450 0.9572 + +Angle Coeffs + +1 52 108 0 0 +2 50 109.5 0 0 +3 50 107 0 0 +4 43.7 110 0 0 +5 50 120 0 0 +6 34 123 0 0 +7 52 108 0 0 +8 50 109.5 0 0 +9 50 107 0 0 +10 80 116.5 0 0 +11 80 121 0 0 +12 40 118 50 2.388 +13 33.43 110.1 22.53 2.179 +14 35 117 0 0 +15 30 109.5 20 2.074 +16 35 111 0 0 +17 70 113.5 0 0 +18 67.7 110 0 0 +19 35.5 108.4 5.4 1.802 +20 48 108 0 0 +21 51.5 107.5 0 0 +22 44 109.5 0 0 +23 55 104.52 0 0 +24 80 122.5 0 0 +25 100 124 70 2.225 + +Dihedral Coeffs + +1 0.2 3 0 1 +2 0.2 1 180 1 +3 0 1 0 1 +4 0.1 3 0 1 +5 0.2 1 180 1 +6 1.8 1 0 1 +7 0 1 0 1 +8 0.2 3 0 1 +9 0 1 0 1 +10 1.6 1 0 1 +11 2.5 2 180 0 +12 2.5 2 180 1 +13 2.5 2 180 1 +14 0 1 0 1 +15 1.4 1 0 1 +16 0.05 6 180 1 +17 0 1 0 1 +18 0.1 3 0 1 +19 2.5 2 180 1 +20 0 1 0 1 +21 0.2 3 0 1 +22 0.2 3 0 1 +23 0.2 3 0 1 +24 0 1 0 1 +25 0 1 0 1 +26 0.05 6 180 1 +27 0.1 3 0 1 +28 0.6 1 0 1 +29 0.6 1 0 1 +30 0 1 0 1 +31 0.05 6 180 1 +32 0 1 0 1 + +Improper Coeffs + +1 120 0 +2 96 0 +3 20 0 + +Atoms + +1 1 11 -0.3 -0.116940061429 -0.0360750949297 -0.0490669879516 0 0 0 +2 1 2 0.33 -1.10098422026 -0.0726036521982 -0.38361477919 0 0 0 +3 1 2 0.33 0.472215237943 -0.811517830389 -0.414010916594 0 0 0 +4 1 2 0.33 0.330636079384 0.828211147254 -0.415515286721 0 0 0 +5 1 7 0.21 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