[gmx-users] Windows Gromacs Issue

Raj Badhan r.k.badhan at stud.man.ac.uk
Sat Nov 22 21:11:01 CET 2003

Dear All,
I'm running a simulation of a protein in the windows version of 
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

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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