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...
Not I.
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.
Mark
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