Dear all
I want to use the compute temp/profile command for calculating the temperature of the waters, after subtracting out a
spatially-averaged center-of-mass velocity field.But I can not get the velocity gaussian distribution of waters . I use the “fix shake”/" fix nvt "/“fix temp/rescale” command to bond length of water molecules and temperature of group water.After I read that The removal of the spatially-averaged velocity field by this fix is essentially computing the temperature after a*“bias” has been removed from the velocity of the atoms. If this compute is used with a fix command that*
performs thermostatting then this bias will be subtracted from each atom, thermostatting of the remaining thermal velocity will be performed, and the bias will be added back in. Thermostatting fixes that work in this way include fix nvt, fix temp/rescale, fix temp/berendsen, and fix langevin from manual.Now I want to know how to eliminate the “bias” and get the velocity gaussian distribution of waters when use these fix commands? Thanks!
来自 网易****手机号码邮箱 – 有手机就有网易手机号码邮箱，了解详情>