You already have a min1.out file from a previous run. Either delete it
by hand or add "-O" to the sander command line to overwrite old files.
jim
On Fri, 14 Jul 2000, EOIN GALLIGAN wrote:
> <FontFamily><param>Times New Roman</param><smaller>Hi all,
>
>
> Hello,
>
>
> I am doing a very basic minimisation of a ligand to get to grips with
> the process. Below is my .in file:
>
>
> <color><param>0100,0100,0100</param>&cntrl
>
> maxcyc=200, imin=1, cut=12.0, nscb=20, idiel=0 scee=2.0,
> ntpr=10.0,
>
> &end
>
>
> To start the minimisation, i use:
>
>
> sander -i min.in -o min1.out -inf min1.inf -c mtx.crd -p mtx.top -r
> mtx.min1
>
>
> However, I get the following error message:
>
>
> Unit 6 Error on OPEN: min1.out
>
>
> Thanks in advance for any help
>
> With Regards,E. Galligan</color><FontFamily><param>Arial</param><bigger>
>
> <nofill>
> tel: 0115 9515151 x66272
> mob: 07968 349629
> mob email:eoingalligan_at_sms.genie.co.uk
>
> Laboratory of Biophysics and Surface Analysis,
> Institute of Pharmaceutical Sciences,
> University of Nottingham,
> Nottingham
> UK
>
>
>
----------------------------------------------------------------------------
James W. Caldwell (voice) 415-476-8603
Department of Pharmaceutical Chemistry (fax) 415-502-1411
Mail Stop 0446 (email) caldwell_at_heimdal.ucsf.edu
513 Parnassus Avenue
University of California
San Francisco, CA 94143-0446
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Received on Fri Jul 14 2000 - 09:28:45 PDT
