[gmx-users] how to mimick explicit hydrogen bonding
devicerandom at gmail.com
Thu Oct 22 19:58:27 CEST 2009
Mark Abraham ha scritto:
> ms wrote:
>> Ok, the problem is that I want to re-implement a quite minimal
>> coarse-grained FF (so no explicit solvent etc.) and a directional
>> interaction would be useful.
> Well you should consider alternative software, then.
I see. I wonder if patching gmx to do that is possible/difficult,
however (I'm not confident at all in doing that, but I know closely
people who are).
> IIRC, CHARMM did have explicit H-bond models ages ago, but (again IIRC)
> they're not in the modern versions and not in the upcoming GROMACS port.
Ok, thanks for clarifying!
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