RE: [gmx-users] Shell dynamics with vdW terms.

2009-06-10 Thread Berk Hess
> From: raf...@us.es > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Shell dynamics with vdW terms. > Date: Wed, 10 Jun 2009 08:42:26 +0200 > > On Tuesday 09 June 2009 18:27:16 Berk Hess wrote: > > > From: raf...@us.es > > > To: gmx-users@gromacs.org

Re: [gmx-users] Shell dynamics with vdW terms.

2009-06-09 Thread Rafael Rodríguez Pappalardo
On Tuesday 09 June 2009 18:27:16 Berk Hess wrote: > > From: raf...@us.es > > To: gmx-users@gromacs.org > > Subject: Re: [gmx-users] Shell dynamics with vdW terms. > > Date: Tue, 9 Jun 2009 16:29:39 +0200 > > > > On Tuesday 09 June 2009 10:02:47 Berk Hess wrote

RE: [gmx-users] Shell dynamics with vdW terms.

2009-06-09 Thread Berk Hess
> From: raf...@us.es > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] Shell dynamics with vdW terms. > Date: Tue, 9 Jun 2009 16:29:39 +0200 > > On Tuesday 09 June 2009 10:02:47 Berk Hess wrote: > > Hi, > > > > The equation you refer to is only a

Re: [gmx-users] Shell dynamics with vdW terms.

2009-06-09 Thread Rafael Rodríguez Pappalardo
On Tuesday 09 June 2009 10:02:47 Berk Hess wrote: > Hi, > > The equation you refer to is only an initial guess for the optimization. > The positions of the shells are optimized using the forces from > the full potential function. > > Berk > > > From: raf...@us.es > > To: gmx-users@gromacs.org > > D

RE: [gmx-users] Shell dynamics with vdW terms.

2009-06-09 Thread Berk Hess
Hi, The equation you refer to is only an initial guess for the optimization. The positions of the shells are optimized using the forces from the full potential function. Berk > From: raf...@us.es > To: gmx-users@gromacs.org > Date: Tue, 9 Jun 2009 09:51:13 +0200 > Subject: [gmx-users] Shell dyn