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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Dear gmxusers,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I have a question here concerning nstcomm.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I got the note below after doing grompp, I’d like to do something about it.<o:p></o:p></p><p class=MsoPlainText>NOTE 1 [file HW_NPT.mdp]:<o:p></o:p></p><p class=MsoPlainText> nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting<o:p></o:p></p><p class=MsoPlainText> nstcomm to nstcalcenergy<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Currently, my nstcomm is set at 1 while nstlist at 10 (default nstcalcenergy, nsttcouple, nstpcouple = -1). I would like to know, if I set nstcomm to 10, therefore removing the center of mass motion every 10 steps instead of every step, will it adversely affect my simulation (because the center of mass is allowed to move in between the 10-step interval)?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I notice the default value for nstcomm is actually 10, so I gather setting it to 10 should be OK? Thank you.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>HW<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p></div> <<
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