[gmx-users] Pressure Coupling for DPPC Bilayers

Hello, Would the following be a reasonable way to implement anisotropic pressure coupling, for a 128 DPPC /3655 water bilayer with an aminoacid on it: ; Pressure coupling is on Pcoupl = parrinello-rahman pcoupltype = anisotropic tau_p = 1.0 1.0 1.0 0 0 0 compressibility = 4.5e-5 4.5e-5 4.

Re: [gmx-users] Regarding Box-X Box-Y values from g_energy

Y values to be the same for that. > > ----- Original Message > From: Sona Aramyan <[EMAIL PROTECTED]> > To: Discussion list for GROMACS users > > Sent: Thursday, November 1, 2007 1:18:07 PM > Subject: [gmx-users] Regarding Box-X Box-Y values > from g_energy &g

[gmx-users] Regarding Box-X Box-Y values from g_energy

Dear gmx-users I have a system consisting from 128dppc bilayer which I've took from http://moose.bio.ucalgary.ca/index.php?page=Structures_and_Topologies) and 1 molecule of DALA. I have 2ns run of it. In my g_energy output energy.xvg, in which I have Box-X Box-Y Box-Z values, the values of Box-X

Re: [gmx-users] l-bfgs

we can't tell either way from > the information > you give... > > Tsjerk > > On 5/2/07, Erik Marklund <[EMAIL PROTECTED]> > wrote: > > > > 2 maj 2007 kl. 13.41 skrev Sona Aramyan: > > > > > Hi everybody > > > > > >

[gmx-users] l-bfgs

Hi everybody I'm trying to do em with l-bfgs integrator but it finishes with 0 steps. My system is 128dppc and 30 per lipid water. when I'm using steep integrator it converged to machine precision say 15 steps. What I'm suggesting is that my system has very bad starting configuration and maybe it