Dear all, I posted yesterday but didn't get answer..I guess it's due to my wrong approach to ask. I would like to explain more and hope I would get your help.
I'm doing an REMD, and want to have a strong temperature coupling to make sure every replica is at its target temperature. I guess I could do it by setting tau_t small in the Nose-hoover T coupling, but there will come the warning in Gromacs. I maxwarned the warning to proceed, and find the temperature is ok, but I am not sure whether it will introduce some artifacts in the simulation and what kind of artifacts. Could you tell me? Thanks a lot. Best, Qin 2010/12/21 Qin Qiao <qiaoqi...@gmail.com> > Dear all, > > I wonder what will happen in Nose-hoover coupling when tau_t = dt * > nsttcouple, while nsttcouple = nstlist. (I used -maxwarn 1 to ignore the > Gromacs warning) > > I tried this setting, to find the temperature is OK, but I am not sure > whether it will introduce some artifacts in the simulation and what kind of > artifacts. Could you tell me? Thanks in advance. > > Best, > > Qin > > >
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