[gmx-users] Re: Improper dihedrals, which way is correct?

Vitaly V. Chaban vvchaban at gmail.com
Wed Sep 23 18:14:44 CEST 2009


I think force field specific syntax is important for the utilities
like pdb2gmx or x2top but not for grompp which works with topol.top.
Here, I do not use any "standard" force field but define everything
myself from the very beginning. I believe this format (in topol.top)
should be FF-independent.

Am I not right?


>I mention the syntax because the order of atoms is different between, e.g.,
>Gromos and OPLS (as are the implementations of the forms of the dihedrals).

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