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

[Vitaly V. Chaban]

Justin,

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?

Vitaly


>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).