[gmx-users] questions on topology files

David Kendall dkendall at ameritech.net
Tue Apr 1 06:42:00 CEST 2003

We are trying to understand the topology files a little better, but don’t
understand some of the layouts.

1) In ffG43a1nb.itp there is a field know as p-type under the section
[atomtypes] whose value is typically “A”.  What is this value?

2) In ffG43a1.rtp, under the heading [atoms], what is the last number after
what appears to be the charge?

3)  Finally, I have heard that Gromacs supports exponential type van der
waals potentials, but I don't see how to enable or disable this.  Or how to
use Lennard-Jones instead, etc. 

Any help would be appreciated.

David Kendall

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