Re: [gmx-users] system far from the equilibration state

2013-02-07 Thread Justin Lemkul
ent: Monday, February 4, 2013 11:37 PM Subject: Re: [gmx-users] system far from the equilibration state On 2/4/13 2:04 PM, Shima Arasteh wrote: Hi, I am simulating a system of peptide/membrane/water. If my system is far from the equilibration, would that be correct if I use Berendsen pressure c

Re: [gmx-users] system far from the equilibration state

2013-02-07 Thread Shima Arasteh
users Sent: Monday, February 4, 2013 11:37 PM Subject: Re: [gmx-users] system far from the equilibration state On 2/4/13 2:04 PM, Shima Arasteh wrote: > Hi, > > I am simulating a system of peptide/membrane/water. If my system is far from > the equilibration, would that be corr

Re: [gmx-users] system far from the equilibration state

2013-02-04 Thread Justin Lemkul
On 2/4/13 2:04 PM, Shima Arasteh wrote: Hi, I am simulating a system of peptide/membrane/water. If my system is far from the equilibration, would that be correct if I use Berendsen pressure coupling for nano seconds to do NPT equilibration and then change it to Parrinello-Rahman to get the

[gmx-users] system far from the equilibration state

2013-02-04 Thread Shima Arasteh
Hi, I am simulating a system of peptide/membrane/water. If my system is far from the equilibration, would that be correct if I use Berendsen pressure coupling for nano seconds to do NPT equilibration and then change it to Parrinello-Rahman to get the true pressure? Anybody may suggest me please