AMBER Archive (2000)

Subject: basic minimisation

From: EOIN GALLIGAN (paxeg_at_pan1.pharm.nottingham.ac.uk)
Date: Fri Jul 14 2000 - 10:47:13 CDT

Hello,

I am doing a very basic minimisation of a ligand to get to grips with
the process. Below is my .in file:

&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

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