[gmx-users] grompp in GROMACS 4

[Justin A. Lemkul]

edmund lee wrote:
> Dear all,
> 
> I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3.....
> I have some doubt in the grompp commands when i want to run in parallel
> 
> In Gromacs 3, I just use:
> 
> grompp_mpi -v -f _ _ _ -np 4
> then,
> 
> mdrun_mpi -v -f -deffnm -np 4
> 
> but in Gromacs 4, I cant use 4 nodes in grompp in order to prepare tpr file for 4 nodes to be used in mdrun_mpi....
> there is no option -np in grompp and grompp_mpi
> 
> Is it there is change in the command?
> 
> or is due to other problems?
> 
> THANKS.....
> 

You posted this message already, and received two replies, one of which pointed 
you to a web link with a very clear solution:

http://lists.gromacs.org/pipermail/gmx-users/2010-February/048593.html

And you can always check the options of every command with "-h", i.e.:

grompp -h

should give you some very obvious information.

-Justin

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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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