[gmx-users] Windows Gromacs Issue

David spoel at xray.bmc.uu.se
Sun Nov 23 11:00:04 CET 2003

On Sat, 2003-11-22 at 21:09, Raj Badhan wrote:
> Dear All,
> I'm running a simulation of a protein in the windows version of 
> gromacs.
> I have three versions of the same protein, and am running version 1 
> on one PC (500ps simulation) which is running fine.
> I run version number two, and when initiating the final MDRUN to 
> start the simulation, mdrun gets to the point of :
> starting mdrun:
> 250000 steps etc....
> Before backing up the trr files and exiting with:
> Back off! Just backup step0.pdb to ......
> Wrote PDB with previous and current coordinates

bad starting structure

> before the the command prompt crashes saying MDRUN caused it 
> to end.
> I have run this simulation on two PC (windows XP) and they both 
> end the same way, and I have no idea why.
> (The 20ps position restrained sim. works OK too).
> Any ideas?
> Many thanks
> Mr Raj Badhan
> School of Pharmacy and Pharmacetical Science
> The University of Manchester
> Manchester, UK.
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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