Dear all,
I simulated water (spc) with the ffG53a5 force field. For testing
propose i want to turn of the water optimisation. How do i do this?
So far i have tried:
* contraints = none
* define = -DFLEXIBLE
* took the spc.itp file and deleted all the stuff for settle and the
other force fields,
nt to test,
but setting the environment variable GMX_NO_SOLV_OPT will turn off
the special inner-loops for water.
Berk
> Date: Fri, 5 Mar 2010 11:31:50 +0100
> From: schl...@uni-mainz.de
> To: gmx-users@gromacs.org
> Subject: [gmx-users] Turn-off water optimisation
>
> Dear all,
&g
m: schlesi at uni-mainz.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Turn-off water optimisation
>
> Dear all,
> I simulated water (spc) with the ffG53a5 force field. For testing
> propose i want to turn of the water optimisation. How do i do this?
> So far i have trie
.
Please keep us updated on this issue, since things like this should
never happen (unless there is a compiler bug).
Berk
> Date: Fri, 5 Mar 2010 14:41:02 +0100
> From: schl...@uni-mainz.de
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] Turn-off water optimisation
>
>
+0100
> > From: schl...@uni-mainz.de
> > To: gmx-users@gromacs.org
> > Subject: Re: [gmx-users] Turn-off water optimisation
> >
> > Hi,
> > i have the following problem: (GROMACS 4.0.5)
> >
> > when i simulated water in serial on our cluster with the br
ly the same tpr file on your local machine
and the cluster?
You probably want to update to version 4.0.7 to be sure you have
all the latest bugfixes.
Please keep us updated on this issue, since things like this should
never happen (unless there is a compiler bug).
Berk
Date: Fri, 5 Mar 2010
Hi all,
to summerize the
seems really like a compiler problem. i have now compiled 4.0.5 with gcc
and had no problems.
i don't really know which icc compiler it was (but had send the guy who
installed gromacs a mail), but with 'which icc' i find:
/share/apps/intel/cce/9.1.046/bin/icc
i will t
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