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

[Justin Lemkul]

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.

-Justin

> 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
>

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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