From: Radak, Brian K (bradak_at_anl.gov)
Date: Fri Feb 17 2017 - 09:26:20 CST
Is the volume well equilibrated? Sometimes the cell size errors go away once the volume is more stable and not changing so much.
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From: owner-namd-l_at_ks.uiuc.edu [owner-namd-l_at_ks.uiuc.edu] on behalf of Life Sciences Inc [contact.lifesciences.inc_at_gmail.com]
Sent: Thursday, February 16, 2017 4:46 PM
Subject: namd-l: Npt lipid simulation with electrostatics 2
I am facing a problem with Npt for the lipid system while giving 2 as full elect frequency in namd. It is returning an error of periodic cell becoming too short, I tried with 1 and the job is running fine. I have tried solutions given in the namd forum but still unable to run the job with 2. I tried changing margin tried also running the job with small time step but nothing is working. Althought with NVT simulation lipid system is running with 2 value but as I switch back again to NPT somehow electrostatics with 2 is not working. Can this problem be solved ?
Thanks in advance
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