Re: [gmx-users] Implicit solvent & PBC

2008-09-19 Thread Xavier Periole
On Fri, 19 Sep 2008 17:25:41 +0200 Berk Hess <[EMAIL PROTECTED]> wrote: From: [EMAIL PROTECTED] Subject: Re: [gmx-users] Implicit solvent & PBC To: gmx-users@gromacs.org Date: Fri, 19 Sep 2008 17:03:08 +0200 On Fri, 19 Sep 2008 16:49:45 +0200 Berk Hess <[EMAIL PROT

RE: [gmx-users] Implicit solvent & PBC

2008-09-19 Thread Berk Hess
> From: [EMAIL PROTECTED] > Subject: Re: [gmx-users] Implicit solvent & PBC > To: gmx-users@gromacs.org > Date: Fri, 19 Sep 2008 17:03:08 +0200 > > On Fri, 19 Sep 2008 16:49:45 +0200 > Berk Hess <[EMAIL PROTECTED]> wrote: > > > > > > &

Re: [gmx-users] Implicit solvent & PBC

2008-09-19 Thread Xavier Periole
On Fri, 19 Sep 2008 16:49:45 +0200 Berk Hess <[EMAIL PROTECTED]> wrote: From: [EMAIL PROTECTED] Subject: Re: [gmx-users] Implicit solvent & PBC To: gmx-users@gromacs.org Date: Fri, 19 Sep 2008 16:42:15 +0200 On Fri, 19 Sep 2008 15:00:18 +0200 Berk Hess <[EMAIL PROTECTED]

RE: [gmx-users] Implicit solvent & PBC

2008-09-19 Thread Berk Hess
> From: [EMAIL PROTECTED] > Subject: Re: [gmx-users] Implicit solvent & PBC > To: gmx-users@gromacs.org > Date: Fri, 19 Sep 2008 16:42:15 +0200 > > On Fri, 19 Sep 2008 15:00:18 +0200 > Berk Hess <[EMAIL PROTECTED]> wrote: > > Hi, > > > > Th

Re: [gmx-users] Implicit solvent & PBC

2008-09-19 Thread Xavier Periole
again in implicit solvent? I really do not see the point! Tsjerk might have a point with crystal packing ... Berk From: [EMAIL PROTECTED] Subject: Re: [gmx-users] Implicit solvent & PBC To: gmx-users@gromacs.org Date: Fri, 19 Sep 2008 14:52:39 +0200 On Fri, 19 Sep 2008 17:28:20

Re: [gmx-users] Implicit solvent & PBC

2008-09-19 Thread Tsjerk Wassenaar
Simulation of a crystal in implicit solvent? Tsjerk On Fri, Sep 19, 2008 at 2:52 PM, Xavier Periole <[EMAIL PROTECTED]> wrote: > On Fri, 19 Sep 2008 17:28:20 +0530 (IST) > Anirban Ghosh <[EMAIL PROTECTED]> wrote: >> >> Hi All, >> >> I am simulating a Coarse Grained model using implicit solvent c

RE: [gmx-users] Implicit solvent & PBC

2008-09-19 Thread Berk Hess
Hi, The same as in normal simulations. I always use PME and PBC in my implicit solvent simulations. Berk > From: [EMAIL PROTECTED] > Subject: Re: [gmx-users] Implicit solvent & PBC > To: gmx-users@gromacs.org > Date: Fri, 19 Sep 2008 14:52:39 +0200 > > On Fri, 19 Sep 20

Re: [gmx-users] Implicit solvent & PBC

2008-09-19 Thread Xavier Periole
On Fri, 19 Sep 2008 17:28:20 +0530 (IST) Anirban Ghosh <[EMAIL PROTECTED]> wrote: Hi All, I am simulating a Coarse Grained model using implicit solvent condition. Can Periodic Boundary Condition and Particle-Mesh-Ewald be used with implicit solvent simulation? What would be the use of PME a