Dear All users,
I have encounter this error:
-
Fatal error:
No parallel Ewald. Use PME instead.
--
I used 8 cores and gromacs 4.5.5, for doing my calculations. I should use
ewald method because
my system can not converge using PME it heats up my system. Are there any
Hi,
What makes you think the PME algorithm, rather than your choices of
settings for it (and twenty other things), is the problem?
Mark
On Wed, Jun 4, 2014 at 7:57 AM, Ali Alizadeh ali.alizadehmoja...@gmail.com
wrote:
Dear All users,
I have encounter this error:
-
Fatal
Dear Mark,
Thank you for your reply.
When you do not change any parameters except one thing in mdp file(PME to
ewald as the paper said that)and then your system converges, for me it
means the problem is related to
choosing the right method for calculation of the electrostatic
potential
I performed an NVT simulation.
On Wed, Jun 4, 2014 at 3:12 PM, Ali Alizadeh ali.alizadehmoja...@gmail.com
wrote:
Dear Mark,
Thank you for your reply.
When you do not change any parameters except one thing in mdp file(PME to
ewald as the paper said that)and then your system converges, for
On Wed, Jun 4, 2014 at 12:42 PM, Ali Alizadeh ali.alizadehmoja...@gmail.com
wrote:
Dear Mark,
Thank you for your reply.
When you do not change any parameters except one thing in mdp file(PME to
ewald as the paper said that)and then your system converges, for me it means
the problem is
Dear Justin,
here is my mdp file:
title = Liquid CO2 NVT
; Run parameters
integrator = md-vv
nsteps = 200
dt = 0.001
emtol = 1.0
emstep = 0.0001
; Output control
nstxout = 1000
nstvout = 1000
nstenergy = 1000
nstlog = 100
; Bond parameters
continuation = no
constraint_algorithm =
Thanks for providing a small fraction of the information for which Justin
asked. You stand a much better chance of ever getting an answer from
volunteers if you provide more detail than you think could ever be
relevant. :-)
Mark
On Wed, Jun 4, 2014 at 7:39 PM, Ali Alizadeh
