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Re: [lammps-users] Conversion of charmm format to xplor format.
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Re: [lammps-users] Conversion of charmm format to xplor format.


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 18 Sep 2017 08:44:51 -0400

On Mon, Sep 18, 2017 at 2:34 AM, R. Varsha <varsharani.0909@...24...> wrote:
> Hello Stefan,
>
> Charmm software is related to lammps. Just visit the following link-
>  http://www.charmm-gui.org
>
> And the psf files about which I asked created in VMD. And VMD is also
> related to lammps.

the fact that both charmm-gui and VMD support creating LAMMPS readable
output does *not* make these tools a topic for the lammps-users
mailing list.
charmm has forums of their own and VMD has a mailing list. which of
the two is the better fit i cannot say, but for certain, this is not a
topic for lammps-users.

axel.


>
> Thanks
>
> Regards,
> Varsha
>
> On Sat, Sep 16, 2017 at 1:04 AM, Giacomo Fiorin <giacomo.fiorin@...24...>
> wrote:
>>
>> In this case, please read the PSFGen and VMD documentation.
>>
>> On Fri, Sep 15, 2017 at 1:46 AM, R. Varsha <varsharani.0909@...24...>
>> wrote:
>>>
>>> Dear Giacomo,
>>>
>>> I created that psf file in vmd not in CHARMM. Then how this program will
>>> convert the format itself.
>>> I have attached snapshot of the problem.
>>>
>>> On Thu, Sep 14, 2017 at 8:06 PM, Giacomo Fiorin
>>> <giacomo.fiorin@...24...> wrote:
>>>>
>>>> CHARMM (the program) can do the conversion.  If you have generated the
>>>> system with it, you should be able to do the conversion.
>>>>
>>>> I paste here the useful link for future use by those few who search the
>>>> list archives:
>>>> https://www.charmm.org/ubbthreads/
>>>>
>>>> On Thu, Sep 14, 2017 at 10:06 AM, Stefan Paquay <stefanpaquay@...24...>
>>>> wrote:
>>>>>
>>>>> I think neither charmm nor xplor are directly related to lammps, so
>>>>> while you might get lucky and someone on this list knows, it might make more
>>>>> sense to ask around on more charmm or xplor oriented mailing lists, or just
>>>>> googling it.
>>>>>
>>>>> On Sep 14, 2017 7:19 AM, "R. Varsha" <varsharani.0909@...24...> wrote:
>>>>>>
>>>>>> Hello everyone,
>>>>>>
>>>>>> I want to change my psf file format which is in CHARMM format. I need
>>>>>> to convert it in XPLOR format. How can I do this conversion.?
>>>>>>
>>>>>>
>>>>>> Thanks
>>>>>>
>>>>>>
>>>>>> Regards
>>>>>> Varsha
>>>>>>
>>>>>>
>>>>>> ------------------------------------------------------------------------------
>>>>>> Check out the vibrant tech community on one of the world's most
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>>>>>> _______________________________________________
>>>>>> lammps-users mailing list
>>>>>> lammps-users@lists.sourceforge.net
>>>>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>>>>>
>>>>>
>>>>>
>>>>> ------------------------------------------------------------------------------
>>>>> Check out the vibrant tech community on one of the world's most
>>>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>>>>> _______________________________________________
>>>>> lammps-users mailing list
>>>>> lammps-users@lists.sourceforge.net
>>>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Giacomo Fiorin
>>>> Associate Professor of Research, Temple University, Philadelphia, PA
>>>> Contractor, National Institutes of Health, Bethesda, MD
>>>> http://goo.gl/Q3TBQU
>>>> https://github.com/giacomofiorin
>>>>
>>>>
>>>> ------------------------------------------------------------------------------
>>>> Check out the vibrant tech community on one of the world's most
>>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>>>> _______________________________________________
>>>> lammps-users mailing list
>>>> lammps-users@lists.sourceforge.net
>>>> https://lists.sourceforge.net/lists/listinfo/lammps-users
>>>>
>>>
>>
>>
>>
>> --
>> Giacomo Fiorin
>> Associate Professor of Research, Temple University, Philadelphia, PA
>> Contractor, National Institutes of Health, Bethesda, MD
>> http://goo.gl/Q3TBQU
>> https://github.com/giacomofiorin
>
>
>
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> lammps-users mailing list
> lammps-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/lammps-users
>



-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.