[gmx-users] scripting question
hshallal at PACIFIC.EDU
Fri Jul 16 11:57:12 CEST 2010
Dear Gromacs users,
This question is much more of a unix/linux scripting issue. Let's say I have 10 pdb files named mt_1.pdb, mt_2.pdb, .....mt_10.pdb.
If I need to energy minimize the 10 pdb files using the same em.mdp and the same mt.top file, how can I create a script for minimizing the 10 files
without me specifying each file for grommp and mdrun on an individual basis, for 10 files it could be fine, but for more files like 100 or 200, this
is quite time consuming and liable for errors?
Any help of hint is very appreciated
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