> > > Hello, > I am trying to prepare the input files for an MD run. After running grompp, > I received the following note: > > NOTE 1 [file npt.mdp, line unknown]: > The Berendsen thermostat does not generate the correct kinetic energy > distribution. You might want to consider using the V-rescale thermostat. > > How reliable this note is?
It's true. > And how can I implement V-rescale thermostat in y > input file (I found nothing in the manual). Substitute "berendsen" with "V-rescale" in the mdp file. > > Also, when I changed the thermostat to nose-hoover, it said that it can not > be used with Berendsen barostat. Why? > > C'est la vie... -- Vitaly V. Chaban, Ph.D. (ABD) School of Chemistry V.N. Karazin Kharkiv National University Svoboda sq.,4, Kharkiv 61077, Ukraine email: cha...@univer.kharkov.ua,vvcha...@gmail.com skype: vvchaban, mob.: +38-097-8259698 http://www-rmn.univer.kharkov.ua/chaban.html =================================== !!! Looking for a postdoctoral position !!! ===================================
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