[gmx-developers] Position-dependent tabulated nonbonded potential tables for a single energy group pair

Beste Bayramoglu bbayramoglu at ucdavis.edu
Tue Mar 27 10:30:19 CEST 2012


I’ve been performing molecular dynamics simulations using tabulated potentials with Gromacs version 4.0.7. Everything works fine with one tabulated potential table for each type of energy group pair. However, what I need to do now is that I need to use multiple position-dependent nonbonded potentials (in tabulated form) for each of my energy group pairs.  That’s to say, for a certain energy group pair, I need to assign multiple tables and the program should decide on which one to use in the calculations depending on the positions of the atoms along z-direction.  I was wondering if any unofficial attempts to modify the source code have been made so far for a similar purpose.  And which part of the code should be changed? I checked the mail list archives, but could not find such an entry. I know that this is going to be a very difficult task for a newbie like me and probably would take quite some time, so I’d like to know beforehand if what I want to do is reasonable. Unfortunately, I don’t have much time until I graduate, so if it’s not reasonable I’d have to think about other alternatives. I would really appreciate if anyone could help me with this.


Beste Bayramoglu

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