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

[Beste Bayramoglu]

Hi,

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.

Thanks, 

Beste Bayramoglu

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