True, if it's 4.6. If it's earlier, you will need to run mdrun and inspect
the log file.
Mark
On Wed, Mar 12, 2014 at 9:44 AM, Szilárd Páll wrote:
> Check the version header, it contain a "Precision" field (e.g. mdrun
> -version).
> --
> Szilárd
>
>
> On Wed, Mar 12, 2014 at 9:03 AM, Dario Corr
Check the version header, it contain a "Precision" field (e.g. mdrun -version).
--
Szilárd
On Wed, Mar 12, 2014 at 9:03 AM, Dario Corrada wrote:
> How I can check if a packaged version of GROMACS (such as those available
> from Fedora or Ubuntu repositories) has been pre-compiled with single or
How I can check if a packaged version of GROMACS (such as those
available from Fedora or Ubuntu repositories) has been pre-compiled with
single or double precision?
--
Dario CORRADA, PhD
Bioinformatics and Computational Chemistry specialist
URL..: http://it.linkedin.com/in/dariocorrada/
ma
Yes, although the mismatch will typically be noted in the output.
Mark
On Mon, Feb 24, 2014 at 1:30 PM, Mostafa Javaheri wrote:
> Dear Justin
> I minimized and equilibrated (em, nvt and npt) my protein by the
> single-precision GROMACS 4.5.3 version and then made final mdrun.tpr by the
> follow
Dear Justin
I minimized and equilibrated (em, nvt and npt) my protein by the
single-precision GROMACS 4.5.3 version and then made final mdrun.tpr by the
following command:
"grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -n index.ndx -o mdrun.tpr"
Could I run final simulation of the mdrun.tpr
