[gmx-users] PME error for energy minimization of TMD in lipid bilayer
Archana Sonawani
ask.archana at gmail.com
Fri Oct 5 11:20:08 CEST 2012
Dear gromacs users,
I am energy minimizing the TMD (286 residues) in lipid bilayer for
inflategro step. I am getting the following error.
Analysing residue names:
There are: 287 Protein residues
There are: 127 Other residues
Analysing Protein...
Analysing residues not classified as Protein/DNA/RNA/Water and
splitting into groups...
Number of degrees of freedom in T-Coupling group rest is 28464.00
Largest charge group radii for Van der Waals: 0.248, 0.247 nm
Largest charge group radii for Coulomb: 0.248, 0.247 nm
Calculating fourier grid dimensions for X Y Z
Using a fourier grid of 320x320x60, spacing 0.111 0.110 0.115
Estimate for the relative computational load of the PME mesh part: 0.98
NOTE 2 [file EM.mdp]:
The optimal PME mesh load for parallel simulations is below 0.5
and for highly parallel simulations between 0.25 and 0.33,
for higher performance, increase the cut-off and the PME grid spacing
The em.mdp file is as follows:
title = EM of TMD-POPC system
define = -DSTRONG_POSRES
integrator = steep
emtol = 1000.0
emstep = 0.01
nsteps = 50000
nstlist = 1
ns_type = grid
rlist = 1.2
coulombtype = PME
rcoulomb = 1.2
rvdw = 1.2
pbc = xyz
Can any one suggest me what changes should I make for my large system?
Thanks in advance
Regards,
Archana
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