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
--
========================================
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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