[gmx-users] output in gromos format
Mark.Abraham at anu.edu.au
Mon Apr 12 17:12:20 CEST 2010
On 13/04/2010 12:46 AM, grivet wrote:
> Hi everybody,
> In order to use an old set of analysis programs, I would like mdrun to
> ouput my trajectory in gromos-96 format. Is this possible ?
trjconv will write .g96 format (see trjconv -h), but I don't know if
that is a trajectory format or merely a format for single structures.
> I understand that I could convert the .xtc file with trjconv. I need
> rather high precision, but I am uncertain about the meaning of the
> parameter xtc_precision; what does it mean?
That's why manual section 7.3 is so long :-)
> Another quite unrelated question; most examples I have looked at use
> rvdw = 1.0, regardless of the force field; however, the manual states
> that, with GROMOS force fields, one should use rvdw>= 1.4; which is
> correct ?
However the force field was parameterized - so read its literature.
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