RE: [gmx-users] np command with GROMACS 4.0.4

2009-04-22 Thread kyungchan chae
s.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Halie Shah Sent: Wednesday, April 22, 2009 4:01 PM To: gmx-users@gromacs.org Subject: [gmx-users] np command with GROMACS 4.0.4 Hi! I am trying to do my position restrained dynamic simulation on GROMACS 4.0.4, and I want to use 4 nodes on th

Re: [gmx-users] np command with GROMACS 4.0.4

2009-04-22 Thread Justin A. Lemkul
Halie Shah wrote: Hi! I am trying to do my position restrained dynamic simulation on GROMACS 4.0.4, and I want to use 4 nodes on the cpu cluster available at my campus; I typed in the following grompp command: grompp -np 4 -f pr.mdp -c BR6_em.pdb -p BR6.top -o BR6_pr.tpr -n prot.ndx -max

Re: [gmx-users] np command with GROMACS 4.0.4

2009-04-22 Thread David van der Spoel
Halie Shah wrote: Hi! I am trying to do my position restrained dynamic simulation on GROMACS 4.0.4, and I want to use 4 nodes on the cpu cluster available at my campus; I typed in the following grompp command: grompp -np 4 -f pr.mdp -c BR6_em.pdb -p BR6.top -o BR6_pr.tpr -n prot.ndx -maxwa

[gmx-users] np command with GROMACS 4.0.4

2009-04-22 Thread Halie Shah
Hi! I am trying to do my position restrained dynamic simulation on GROMACS 4.0.4, and I want to use 4 nodes on the cpu cluster available at my campus; I typed in the following grompp command: grompp -np 4 -f pr.mdp -c BR6_em.pdb -p BR6.top -o BR6_pr.tpr -n prot.ndx -maxwarn 10 and it gave me the