[gmx-users] constant pressure in NPT simulation

[Justin Lemkul]

On 8/3/18 3:57 AM, Quyen V. Vu wrote:
> Hi,
> please check this:
> http://www.gromacs.org/Documentation/Terminology/Pressure
> 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.

-Justin

> On Fri, Aug 3, 2018 at 2:14 PM Lucia Mydlova <lucia.mydlova at gmail.com>
> wrote:
>
>> 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.
>> Lucia
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
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jalemkul at vt.edu | (540) 231-3129
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