|From:||Giacomo Fiorin <giacomo.fiorin@...24...>|
|Date:||Wed, 14 Jun 2017 12:54:03 +0200|
Dear Prof. Giacomo Fiorin,
I am Xinyi Shen, a first year PhD student in Princeton University. I am learning to use your collective variables module(colvars) for LAMMPS in my research, your work is really cool and helps me a lot! However, as a beginner, I meet some problems. Could you please help me?
I read the manual for Colvars, and find out the output file output.pmf is only used for one-dimensional calculations. But in my research, I need to use two different CVs, distance and angle, at the same time. What should I do if I want to get the result of PMF with two variables?
(My one-dimensional calculation works well, but when I do the same thing to my multiple variables problem, the PMF in the output file is a constant for every point, which is impossible.)
Another question is, could you please tell me when shall we use Multiple-replica metadynamics? It is a little hard for me to understand the goal to run multiple replica of the same system at the same time.
Could you please help me? I have been troubled with the two problems for a long time.
Thank you very much!