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