[gmx-users] Question about forcefield files
mrshirts at gmail.com
Tue Jul 28 22:13:12 CEST 2015
The identifiers are just strings, so as long as they are unique, there
shouldn't be a problem (I can't remember offhand if capitalization is
respected or not, though).
I'd name them something other than opls_XXX, though, if you are adding
your own, just to avoid confusion of you share the files with others.
On Tue, Jul 28, 2015 at 3:43 PM, Eric Smoll <ericsmoll at gmail.com> wrote:
> Hello GROMACS users,
> In the OPLS atomtypes.atp file, is it problematic to define atom type names
> (e.g., "opls_XXX") with nonconsecutive integers? For example,
> opls_1000 ...
> opls_1100 ...
> opls_1050 ...
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