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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