[gmx-users] Problem in preparation of the enzyme/substrate complex

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Feb 19 10:09:08 CET 2009


> I'm not familiar with
> i can't tell myself which
> guess i can
> I have no idea whether

This is the worst possible basis for trying to modify a force field.
First get well acquainted with molecular dynamics and the role and
whereabouts of force fields. Then you can start thinking of using such
knowledge to modify the force field. You will possibly be able to
change a force field, but making it produce sensible results is a
different thing.

Sorry for not telling you what you want to hear.


Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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