[gmx-users] Re: Inquiry Again.
victork at mail.csse.monash.edu.au
Fri Jul 18 03:34:01 CEST 2003
Hello, GROMACS developers.
I am interested in running the energy minimization routine mdrun on a
parallel computer called grendel at the Victorian Partnership for Advanced
Computing (http://www.vpac.org). Previously I have been using the MMTK
package to run a python script for a face-centred cubic lattice of
aluminimum atoms with a layer of copper atoms at its centre. I took a
pdb file produced by this code and tried pdb2gmx_d to create the topology
and structure files, but it rejected the copper when creating the
topology file. I have attached the file to this e-mail, as I am
wondering what needs to be done so that I can run the mdrun_d program
on a parallel system.
Dr Victor Kowalenko
Senior Research Fellow
PS I have attached a sample pdb file previously, but my inquiry gets
rejected on the grounds that it is too big.
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