Re: [gmx-users] Martini with PME, temp two low

2013-04-25 Thread Justin Lemkul
ubject: Re: [gmx-users] Martini with PME, temp two low To: Discussion list for GROMACS users Message-ID: Content-Type: text/plain; charset=ISO-8859-1 Hmmm Aren't the keywords here "charged system" + "PME"? Dr. Vitaly Chaban On Thu, Apr 25, 2013 at 1:34 PM

Re: [gmx-users] Martini with PME, temp two low

2013-04-25 Thread Dr. Vitaly Chaban
0200 > From: "Dr. Vitaly Chaban" > Subject: Re: [gmx-users] Martini with PME, temp two low > To: Discussion list for GROMACS users > Message-ID: > aynlaaf08vt46usel4wk_bjg...@mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Hmmm &g

[gmx-users] Martini with PME, temp two low

2013-04-25 Thread ABEL Stephane 175950
And ? sorry but i do not understand... Stephane -- Message: 2 Date: Thu, 25 Apr 2013 15:39:12 +0200 From: "Dr. Vitaly Chaban" Subject: Re: [gmx-users] Martini with PME, temp two low To: Discussion list for GROMACS users Message-ID: Content-Type:

Re: [gmx-users] Martini with PME, temp two low

2013-04-25 Thread XAvier Periole
ate: Thu, 25 Apr 2013 13:34:21 +0200 > From: XAvier Periole > Subject: Re: [gmx-users] Martini with PME, temp two low > To: Discussion list for GROMACS users > Message-ID: <4632c83b-cd6f-4c92-b887-a1c39dff4...@rug.nl> > Content-Type: text/plain; charset=us-ascii > > >

Re: [gmx-users] Martini with PME, temp two low

2013-04-25 Thread ABEL Stephane 175950
lso visualized my system at the end of the NPT run, the na+, water, surfactant, octane molecules form a slab with void What's wrong ? Stephane -- Message: 5 Date: Thu, 25 Apr 2013 13:34:21 +0200 From: XAvier Periole Subject: Re: [gmx-users] Martini with PME,

Re: [gmx-users] Martini with PME, temp two low

2013-04-25 Thread Dr. Vitaly Chaban
Hmmm Aren't the keywords here "charged system" + "PME"? Dr. Vitaly Chaban On Thu, Apr 25, 2013 at 1:34 PM, XAvier Periole wrote: > > Did you visualise the system? T in function of time? Epot in function of > time? > > As a side note (not relevant for PME) the mix of nstlist = 10 and the

Re: [gmx-users] Martini with PME, temp two low

2013-04-25 Thread XAvier Periole
Did you visualise the system? T in function of time? Epot in function of time? As a side note (not relevant for PME) the mix of nstlist = 10 and the rlist = 1.0 is pretty bad! You want at least rlist=1.2 when nstlist=5 and rlist=1.4 if nstlist =10. On Apr 25, 2013, at 1:10 PM, ABEL Stephane 1

[gmx-users] Martini with PME, temp two low

2013-04-25 Thread ABEL Stephane 175950
Hello all, I am trying to test the martini force field with PME for a charged system that contains na+, water, surfactant, octane molecules at 298K and P=0.1MPa. My system works well, if i use the standard shift parameters (correct temp, and pressure). But for for the simulation with PME , the