[gmx-users] questions on topology files

[Anton Feenstra]

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.



-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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