[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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