[gmx-users] single point calculation

Mark Abraham 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...

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.


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