[gmx-users] problem in ngmx
Marc F. Lensink
lensink at bigre.ulb.ac.be
Wed Jun 17 14:31:22 CEST 2009
On Wed, Jun 17, 2009 at 06:57:24AM -0400, Justin A. Lemkul wrote:
> The .mdp file seems reasonable. QM charges are not necessarily the end
> result in Gromos parameterization. In fact, such calculations are often
> unnecessary. In my experience, assigning charges based on functional groups
> already present in the force field is often a reasonable starting point.
> But in any case, you must always verify your results and, in the end,
> follow the same parameterization scheme as the original force field (which,
> in the case of the Gromos force fields, does not include QM charge
I've run hundreds of QM charge calculations. in many cases, they are
remarkably similar to the gromos charges...
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