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

Markus Kaukonen markus.kaukonen at iki.fi
Tue Jul 17 13:16:33 CEST 2012

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.

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

--Markus.Kaukonen at iki.fi
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