[gmx-users] Questions about REMD calculations
devicerandom at gmail.com
Thu Oct 14 19:42:55 CEST 2010
On 14/10/10 17:32, XAvier Periole wrote:
> Then I am not a fan of implicit solvents so I'll pass on that, then for the
> coarse grained FF the OPEP FF seem to be fine for your application.
> You can also look at the ones from Deserno's group (bereau-2009) and
> from Feig's group (primo: gopal-2010). I am no sure how the one of voth
> is transferable ... the others are :))
Is OPEP available as a Gromacs FF? I suspect that it is not trivial to
port to Gromacs, it includes explicit directional (angle-dependent)
hydrogen bond interactions, for example, which to my knowledge Gromacs
does not support.
I'd like if it was available though.
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