[gmx-users] Re: Any ways to read/convert .g96 file format and keep the precision?

Justin Lemkul jalemkul at vt.edu
Tue Jul 17 13:32:59 CEST 2012

On 7/17/12 7:16 AM, Markus Kaukonen wrote:
> Dear All,
> I rephrase my question (for the original see below).
> Is there any (easy) way to give gromacs (mdrun -rerun) accurate coordinates for
> a single point calculation (to get accurate energy and forces)?
> The accuracy of .pdb and .gro formats is not sufficient and .g96
> format reading seems to be broken.

Convert the .g96 file to .trr format.  Double precision may be necessary and 
will certainly give the greatest possible accuracy.


> Terveisin, Markus
>> Are there any ways to read/convert positions in .g96 file format and
>> keep the precision (%15.9f)
>> for a structure to be read by mdrun -rerun myfile.g96  ?
>> I get an annoying error message:
>>> Reading trajectories in .g96 format is broken. Please use a different file format.
>> with mdrun and trjconv


Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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