[gmx-users] Questions about REMD calculations
x.periole at rug.nl
Thu Oct 14 20:04:42 CEST 2010
On Oct 14, 2010, at 11:42 AM, ms wrote:
> 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
>> 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.
The have their own code that I am sure they would be happy to share!
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