[gmx-users] Continuation=yes From?
mohsen ramezanpour
ramezanpour.mohsen at gmail.com
Mon May 2 08:14:18 CEST 2011
Dear Dr.Justin
Regarding Umbrella Sampling tutorial:
The CONTINUATION option in md_umbrella.mdp is YES,
and you have noticed : From NPT
I can't understand it's reason correctly!
we run a NPT and then Pulling, then extracted some configurations from
pull.trr file.
I think we must continue from pull.cpt not NPT.cpt
I mean :
grompp -f md_umbrella.mdp ............................. -t pull.cpt
is more correct than
grompp -f md_umbrella.mdp .............................. -t NPT.cpt
am I right?
Thanks in advance for your reply
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