-----Original Message-----
From: owner-amber.scripps.edu on behalf of Bill Ross
Sent: Wed 22/10/2008 21:38
To: amber.scripps.edu
Subject: RE: AMBER: stripping water from a restart file
> What error msg was given?
>
> Unit 30 Error on OPEN: dimer-vac_md.rst_1000000=20
That unit number looks fishy. What args did you run sander with?
$AMBERHOME/exe/sander.MPI -O -i mdin -p dimer.prmtop -c dimer-vac_md.rst_1000000 -r jar_1.rst -o jar_1.out -x jar_1.mdcrd
I suspect that the topology file generated after stripping water using rdparm is different form the topology file generated by Leap
fatima
Bill
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Thu Oct 23 2008 - 23:45:56 PDT
