[gmx-users] Inclusion of new parameter/input file

[Mark Abraham]

Hi,

The simplest way forward is to leverage the existing
http://manual.gromacs.org/documentation/5.1.2/user-guide/mdp-options.html#user-defined-thingies
to
trigger and control your force calculation. Add your own is possible, but
rather tedious and error-prone (we're working on it).

Mark

On Wed, Jul 20, 2016 at 5:09 PM <btreece at andrew.cmu.edu> wrote:

> Hello,
>
> I would like to adapt gromacs (mdrun) to take a new input file with a flag
> to indicate that it should perform an additional force calculation based
> on parameters in the input file. The force calculation is straightforward,
> but I have not been able to figure out how to have mdrun receive my input
> from the command line and parse the file.
>
> Any help would be appreciated,
>
> Brad
>
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