Re: [gmx-users] pressure_coupling

2012-11-22 Thread Michael Shirts
ovember 2012 10:15 >> An: Discussion list for GROMACS users >> Betreff: Re: [gmx-users] pressure_coupling >> >> U r right FLorian >> I have also tried playing around the tau_p but in vain. >> Even in absence of any constraints, it is giving almost same result. >&

AW: [gmx-users] pressure_coupling

2012-11-22 Thread Florian Dommert
> -Ursprüngliche Nachricht- > Von: gmx-users-boun...@gromacs.org [mailto:gmx-users- > boun...@gromacs.org] Im Auftrag von tarak karmakar > Gesendet: Donnerstag, 22. November 2012 10:15 > An: Discussion list for GROMACS users > Betreff: Re: [gmx-users] pressure_coupl

Re: [gmx-users] pressure_coupling

2012-11-22 Thread tarak karmakar
> Von: gmx-users-boun...@gromacs.org [mailto:gmx-users- >> boun...@gromacs.org] Im Auftrag von tarak karmakar >> Gesendet: Mittwoch, 21. November 2012 15:03 >> An: Discussion list for GROMACS users >> Betreff: Re: [gmx-users] pressure_coupling >> >> Thanks for

AW: [gmx-users] pressure_coupling

2012-11-21 Thread Florian Dommert
von tarak karmakar > Gesendet: Mittwoch, 21. November 2012 15:03 > An: Discussion list for GROMACS users > Betreff: Re: [gmx-users] pressure_coupling > > Thanks for the information Flo. > Before doing NPT I have already equilibrated my system by heating it from 0K to > 300K in

Re: [gmx-users] pressure_coupling

2012-11-21 Thread tarak karmakar
tag, 20. November 2012 18:33 >> An: Discussion list for GROMACS users >> Betreff: Re: [gmx-users] pressure_coupling >> >> >> >> On 11/20/12 12:29 PM, tarak karmakar wrote: >> > Thanks Justin for the quick reply. >> > Is there any problem with the algor

AW: [gmx-users] pressure_coupling

2012-11-20 Thread Florian Dommert
> -Ursprüngliche Nachricht- > Von: gmx-users-boun...@gromacs.org [mailto:gmx-users- > boun...@gromacs.org] Im Auftrag von Justin Lemkul > Gesendet: Dienstag, 20. November 2012 18:33 > An: Discussion list for GROMACS users > Betreff: Re: [gmx-users] pressure_coupling >

Re: [gmx-users] pressure_coupling

2012-11-20 Thread Justin Lemkul
On 11/20/12 12:29 PM, tarak karmakar wrote: Thanks Justin for the quick reply. Is there any problem with the algorithms ?? I have used Velocity Verlet , Nose-Hoover and MTTK combination. SHAKE has been used to constrains the H-covalent bonds. tau_t = 1 ps tau_P = 1 ps I got the mean pressure a

Re: [gmx-users] pressure_coupling

2012-11-20 Thread tarak karmakar
Thanks Justin for the quick reply. Is there any problem with the algorithms ?? I have used Velocity Verlet , Nose-Hoover and MTTK combination. SHAKE has been used to constrains the H-covalent bonds. tau_t = 1 ps tau_P = 1 ps I got the mean pressure at ~130 bar. Previously with the same initial co

Re: [gmx-users] pressure_coupling

2012-11-20 Thread Justin Lemkul
On 11/20/12 11:26 AM, tarak karmakar wrote: Dear All, I want to keep the pressure at 1.0 bar during the NPT simulation. But it is fluctuating around 130 bar. So can anyone please inform me whether I have missed any keyword in my .mdp file OR is it because of the tau_p which I set 1s 1.0 ps.