what names did you use on the command line for your restart and trajectory
files? If they were not produced, check the out file for errors.
for example, using sander the flags are listed in the Amber manual like
this:
sander [-help] [-O] [-A] -i mdin -o mdout -p prmtop -c inpcrd -r restrt
-ref refc -mtmd mtmd -x mdcrd -y inptraj -v mdvel -frc mdfrc -e mden -inf
mdinfo -radii radii -cpin cpin -cpout cpout -cprestrt cprestrt -cein cein
-ceout ceout -cerestrt cerestrt -evbin evbin -suffix suffix
On Tue, Aug 17, 2021 at 5:33 PM Bruno Cramer <bruno.cramer.gmail.com> wrote:
> Hi,
> I am trying to run MD on a HPC. The input template provides the possibility
> to input the following files: **.rst , *.prmtop, *.in*
> I can get *01_Min.out,* *02_Heat.out* and *03_Prod.out* but I miss the
> corresponding **.ncrst,* and **.nc* files, respectively for *Min*, Heat and
> *Prod*.
> I cannot run *rmsd.cppj* for trajectory because of the missing **.ncrst*
> and **.nc* files. Is there a workaround for this?
> Thank you,
> B.Cramer
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>
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Received on Tue Aug 17 2021 - 15:00:02 PDT
