Hello Dr. Simmerling,
Here are the scripts for sander and the called minimization.
SANDER SCRIPT
mpirun -np 2 $AMBERHOME/exe/sander -O -i Zeta_ntrl_wat_min1.in
-o Zeta_ntrl_wat_min1.out -c Zeta_ntrl_wat.inpcrd -p Zeta_ntrl_wat.prmtop -r Zeta_ntrl_wat_min1.rst
-ref Zeta_ntrl_wat.rst
Zeta_ntrl_wat_min1.in Script
cat Zeta_ntrl_wat_min1.in
204aa: initial minimization Protein + solvent + ions
&cntrl
imin =1,
maxcyc=1000,
ntpr=5,
ntr = 1,
&end
Group input for restrained atoms
100.0
RES 1 204
END
END
I did check the folder and there is a file called Zeta_ntrl_wat.inpcrd in the directory. Do let me know if to send it as an attachment in a follow up email to you.
Thanks again for all your assistance and do have a great day!
Patrick
________________________________________
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf Of Carlos Simmerling
Sent: Thursday, March 20, 2008 9:23 AM
To: amber.scripps.edu
Subject: Re: AMBER: INPCRD error on open
it might help if you send your sander script so we can see
what you specified. without that we can only guess.
do you actually have a file called "inpcrd" in that directory?
On Thu, Mar 20, 2008 at 11:17 AM, Campbell, Patrick <pcampbell.msm.edu> wrote:
A pleasant good morning to all,
I am getting the following error from the mdout file after a failed
minimization run on a neutralized hydrated protein.
1. RESOURCE USE:
------------------------------------------------------------------------
--------
| Flags: MPI
getting new box info from bottom of inpcrd
Unit 9 Error on OPEN: inpcrd
Can anyone suggest a possible strategy towards the correction of this
problem?
Thanks much.
Patrick
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Received on Fri Apr 18 2008 - 21:12:36 PDT
