Hello,
I am trying to run the qm-mm gas phase calculations for my system.
I am using following in md.mdp file.
title = cpeptide MD
cpp = /usr/bin/cpp
integrator = md
dt = 0.001; ps !
nsteps = 500 ; total 5 ps.
On 7/14/13 11:36 AM, Nilesh Dhumal wrote:
Hello,
I am trying to run the qm-mm gas phase calculations for my system.
I am using following in md.mdp file.
title = cpeptide MD
cpp = /usr/bin/cpp
integrator = md
dt = 0.001; ps !
Hello,
I am trying to run the qm-mm gas phase calculations for my system.
I am using following in md.mdp file.
title = cpeptide MD
cpp = /usr/bin/cpp
integrator = md
dt = 0.001; ps !
nsteps = 500 ; total 5 ps.
Dear GROMACS Users,
I am using Gromacs with ORCA for a qm calculation, but I can only use
1 processor for mdrun.
If I place the line !PAL4 in the topol.ORCAINFO and run mdrun -nt 1,
it works, and ORCA parallelizes correctly for 4 processors, although
mdrun only runs one thread.
If I place the
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