[gmx-users] about stretch protein using gromacs 4.0 umbrella options
mhviet at ifpan.edu.pl
mhviet at ifpan.edu.pl
Mon Jun 22 15:13:52 CEST 2009
Hi all,
I am trying to stretch protein using gromacs 4.0 umbrella options.
(please see mdp file in attachment).
This is quite large 136 amino acids protein which I want to stretch
completely using sets of mdp files with 250000 numbers of steps. To
perform these simulations I have to be able to continue my MD simulation
after each successful run. Could you give me advice which options I
should add or change to perform these simulations in a correct way.
Thanks a lot in advance
Maksim Kouza,
MHViet
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