Hi,
I'm using openmpi on our 24-nodes 2 cores each cluster without any problem
so far. I run my jobs under torque and I did not change any of default
settings. With my system it scales rather well on 4 nodes, but I have no
problems with running more.
Grzegorz Wieczorek
Department of
zzhwise1 wrote:
good everyone
i have 2 questions :
1) when i optimized my system of CH3(CH2)13COOH chains with l-bfgs for
5000steps,but it stopped at 467th step,and i found the conformation
break,8chains'lost the C-OH bonds,why there was this and what cause
this?was this the wrong itp
Hi:
Two meltmodels were built for
polyethylene (PE) and polyvinylmethylether (PVME) melt with PBC
condition.
The density of both melt model agree with
experimenal value well.But when one check the radius of gyration (Rg) of them,
both of them were too small to accept as
[EMAIL PROTECTED] wrote:
Appologies, two entries are required (the first is for ACE and the
second is for NAC):
[ dihedraltypes ]
; ijkl func coefficients
CT C N CT_23 30.28798 -4.81160 -25.47638
0.0 0.0 0.0 For ACE (Sept2006)
Camilo Calderon wrote:
Hi all!
I am new to the GROMACS-world, and I am mystified.
How do I implement the 3 body potentials advertised in sec. 4.2.8 and
sec. 4.2.9 of the GROMACS 3.3 manual?
Right now I have the following:
[ cross_cross_bond ]
;ai aj funct r1e r2e krr
numbers here
[
主月 :) wrote:
Hi:
Two melt models were built for polyethylene (PE) and
polyvinylmethylether (PVME) melt with PBC condition .
The density of both melt model agree with experimenal value well.But
when one check the radius of gyration (Rg) of them, both of them were
too small to accept
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