Dear Dr.Justin<br><br>Regarding Umbrella Sampling tutorial:<br><br>The CONTINUATION option in md_umbrella.mdp is YES,<br>and you have noticed : From NPT<br><br>I can't understand it's reason correctly!<br><br>we run a NPT and then Pulling, then extracted some configurations from pull.trr file.<br>
I think we must continue from pull.cpt not NPT.cpt<br><br>I mean :<br>grompp -f md_umbrella.mdp ............................. -t pull.cpt <br>is more correct than<br><br>grompp -f md_umbrella.mdp .............................. -t NPT.cpt<br>
<br>am I right?<br>Thanks in advance for your reply<br>