RE: [gmx-users] g_dipoles - averaging

2011-08-04 Thread Dommert Florian
300.00 K > and corresponding refactor 1.0 / 3.0*V*k_B*T*EPSILON_0: 7.120911 > Too less points for a fit. > > I am not sure, where to find the dipole moment for each of the four molecules. > > Many thanks > Andreas > > > > -Original Message- > >

RE: [gmx-users] g_dipoles - averaging

2011-08-04 Thread Kukol, Andreas
.@gromacs.org] > On Behalf Of Dommert Florian > Sent: 04 August 2011 12:31 > To: Discussion list for GROMACS users > Subject: Re: [gmx-users] g_dipoles - averaging > > On Thu, 2011-08-04 at 09:08 +0100, Kukol, Andreas wrote: > > Hello, > > > > Is there any

Re: [gmx-users] g_dipoles - averaging

2011-08-04 Thread Dommert Florian
On Thu, 2011-08-04 at 09:08 +0100, Kukol, Andreas wrote: > Hello, > > Is there any way to output the dipole moment averaged over all molecules or > for each molecule separately (and not the total dipole moment of the > simulation box) ? > Yes, the tool g_current decomposes the total dipole m

[gmx-users] g_dipoles - averaging

2011-08-04 Thread Kukol, Andreas
Hello, Is there any way to output the dipole moment averaged over all molecules or for each molecule separately (and not the total dipole moment of the simulation box) ? Apparently the dipole autocorrelation function can be obtained as an average over all molecules with the '-corr mol' option