[gmx-users] constant pressure in NPT simulation
jalemkul at vt.edu
Fri Aug 3 15:12:25 CEST 2018
On 8/3/18 3:57 AM, Quyen V. Vu wrote:
> please check this:
> Usually, if your system contains more than one element, use one thermostat
> and barostat for solvent, one for the solution will give you more precise
> instead of group system for all
One cannot use multiple barostats.
> On Fri, Aug 3, 2018 at 2:14 PM Lucia Mydlova <lucia.mydlova at gmail.com>
>> Dear all customers.
>> I have a problem, in my NPT simulations the pressure is not constant and
>> the temperature is. Earlier simulation in NVT conditions was ok. I use
>> these parameters:
>> tcoupl = nose-hoover
>> tc_grps = system
>> tau_t = 0.002
>> ref_t = 500
>> Pcoupl = parrinello-rahman
>> pcoupltype = isotropic
>> tau_p = 1.0
>> compressibility = 4.5e-5
>> ref_p = 1.0
>> What should I change in the .mpd file?
>> Thank you very much.
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
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