[gmx-users] qm-mm calculation

2013-07-14 Thread Nilesh Dhumal
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.

Re: [gmx-users] qm-mm calculation

2013-07-14 Thread Justin Lemkul
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 !

[gmx-users] qm-mm calculation

2013-07-12 Thread Nilesh Dhumal
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.

[gmx-users] QM/MM Calculation with Orca

2012-06-08 Thread Minos Matsoukas
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