ram bio wrote:
Hi Justin,
The command was:
tpbconv -s memb12extnr42000ns.tpr -extend 1000000 -o memb12extnr43000ns.tpr
Try using -nsteps instead. There are issues with -extend and -until (bad
rounding, limits to the size of the number, etc) that can cause this problem. I
believe all of this has been resolved as of Gromacs 4.5, for future reference.
-Justin
Thanks
Ram
On Mon, Dec 13, 2010 at 5:35 PM, Justin A. Lemkul <jalem...@vt.edu> wrote:
ram bio wrote:
Dear Gromacs users,
I am running a CG simulation for a peptide in lipid bilayer, and the
run didnot extend after 42000 ps using gromacs 4.0.7,
Reading toplogy and shit from memb12extnr42000ns.tpr
Extending remaining runtime of by 1e+06 ps (now -2144967266 steps)
You've simulated long enough. Not writing tpr file
Please give your suggestions to overcome this error.
What was your command?
-Justin
Ram
On Mon, Dec 13, 2010 at 5:26 PM, ram bio <rmbio...@gmail.com> wrote:
Dear Gromacs users,
I
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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