[gmx-users] questions on topology files
feenstra at chem.vu.nl
Wed Apr 2 10:22:02 CEST 2003
David Kendall wrote:
> 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?
That's in the manual. IIRC it can be A, D, or S for Atom, Dummy or Shell.
> 2) In ffG43a1.rtp, under the heading [atoms], what is the last number after
> what appears to be the charge?
Chargegroup number, presumably.
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| _ _ ___,| K. Anton Feenstra |
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