[gmx-users] New loop

Mehmet Suezen suzen at theochem.tu-muenchen.de
Thu Feb 21 14:49:40 CET 2002


In first impression, tabulated potential would be quite good solution.
But after
I discuss with Dr.der Spoel (David) conclusion was easy, it is not
possible to create
such a table from a potential that I'd like to use. Then I decided to
try to
add a new potential into code. (which appears to be not easy task) up to


Berk Hess wrote:
> Couldn't you just use a user defined table for the new potential
> instead of a new loop? Any type of potential can be calculated by
> mdrun via the user tables.
> Berk.
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