[gmx-users] Different Results with Different Platforms

[Kelechi Okoroafor]

Thank you for the tip, Justin.
I incorrectly thought that the coordinates and box dimensions were
sufficient to preserve the pressure of the system.
I shall make a habit of restarting simulations with the checkpoint file
rather than .gro files.

My sequence of commands were:


   - gmx  grompp  -f npt.mdp   -c EM.gro   -p sys.top   -o NPT1.tpr  -n
   index.ndx   -maxwarn  -1

   -

   gmx  mdrun -v -deffnm NPT1  -nb gpu -tunepme
   -

   gmx editconf -f  NPT1.gro  -o   NPT1.pdb  -c -d 0.00
   -

   gmx editconf -f  NPT1.pdb  -o   NPT1.gro  -c -d 0.00
   -

   gmx  grompp  -f pme.mdp   -c NPT1.gro   -p sys.top   -o NVT1.tpr  -n
   index.ndx   -maxwarn  -1
   -

   gmx  mdrun -v -deffnm NVT1  -nb gpu -tunepme








-- 
Best wishes,
Kelechi