>I am not sure, but I assume if you set new names, new files will be
>created. The checkpoint input files contains important information about
>your coordinates, velocities, states of random number generators for the
>NH coupling That is the reason, why it is necessary for a
>continuous extens
On Sun, 2011-08-28 at 17:55 +0800, Hsin-Lin Chiang wrote:
> Hi Flo,
>
> Thank you for reply.
> I got it.
> But as you see I also indicate the new names for output files.
> Do I get correct result in this kind of situation?
> Or I need to rerun it with "-noappend"
I am not sure, but I assume if y
Hi Flo,
Thank you for reply.
I got it.
But as you see I also indicate the new names for output files.
Do I get correct result in this kind of situation?
Or I need to rerun it with "-noappend"
Sincerely yours,
Hsin-Lin
>Hi,
>
>check the standard options of mdrun with the help flag -h of version
>4
On Sun, 2011-08-28 at 14:21 +0800, Hsin-Lin Chiang wrote:
> Hi,
>
> Is part number in extending simulation in ver.4.5.4 cancelled?
> Below is my shell script,
>
> #!/bin/bash
> a=/stathome/jiangsl/simulation/gromacs/d1GUJ_AB/4md
> #running GROMACS
> /stathome/jiangsl/soft/gromacs-4.5.4/bin/mdrun
Hi,
Is part number in extending simulation in ver.4.5.4 cancelled?
Below is my shell script,
#!/bin/bash
a=/stathome/jiangsl/simulation/gromacs/d1GUJ_AB/4md
#running GROMACS
/stathome/jiangsl/soft/gromacs-4.5.4/bin/mdrun \
-nt 12 \
-s ${a}/md100ns.tpr \
-o ${a}/md100ns.trr \
-e ${a}/md100ns.edr \
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