[gmx-users] single point calculation
Mark.Abraham at anu.edu.au
Tue Sep 19 03:50:27 CEST 2006
Reynier Suardiaz del Río wrote:
> Hi, is my firt question in the list, i have a very simple and posibly a
> very nonsense question.
> do i have to use mdrun to performe a single point calculation of a
> certain conformation? how? is there something to specify in .mdp file?
Just do a zero step minimization.
> Can some body provide me an example of how to use ffscan? with a small
> molecule if it is possible...
By the way, leaping straight into force field modification before
acquiring some experince with gromacs (and/or MD in general) seems to me
an excessively masochistic thing to want to do.
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