Hi Mark, Thanks for your answer.
Mark Abraham ha scritto: > There's nothing directional about the physics of a hydrogen bond, unless > your model makes it so. There'd be nothing intrinsically valid or > invalid with that either, so long as you parameterized the force field > under that assumption. If using rigid water models and/or other atomic > constraints where H-bonded atoms can't have a geometric distortion, I > suppose such a model might be necessary. It's still far from clear that > H-bonding is sufficiently different from other electrostatic > interactions to warrant special treatment (and thus reparameterization > of charges). 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. >> Can anyone give me hints on how to describe a directional >> hydrogen-bond-like interaction? > > You would not achieve this in GROMACS without code modification. A > special non-bonded list for H-bonded water (and maybe H-bonded > non-water) that didn't call the standard water inner loops would be > required. I see. I asked because I think I've read that there were force fields with explicit hydrogen bond treatment (some CHARMM?) that were imported into Gromacs, and I thought there was some clever hack to get it working -but I guess that it is not the case. Thanks! m. _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
