RE: [gmx-users] Temperature increase

2007-05-04 Thread Zuzana Benkova
PROTECTED] On Behalf Of Mark Abraham Sent: Thursday, May 03, 2007 3:46 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Temperature increase Zuzana Benkova wrote: > I have run an NVE simulation of decamer of glycin first with PBC > (coulombtype=Cut-off) and later witho

Re: [gmx-users] Temperature increase

2007-05-03 Thread Mark Abraham
Zuzana Benkova wrote: I have run an NVE simulation of decamer of glycin first with PBC (coulombtype=Cut-off) and later without PBC (coulombtype=PME). You can't have a non-periodic system with PME. The gen-temp was set to 300K with option gen-vel=yes. The temperature start to raise during sim

[gmx-users] Temperature increase

2007-05-03 Thread Zuzana Benkova
I have run an NVE simulation of decamer of glycin first with PBC (coulombtype=Cut-off) and later without PBC (coulombtype=PME). The gen-temp was set to 300K with option gen-vel=yes. The temperature start to raise during simulation and finaly the following messages appeared in log file Shake did no