Thank you for the explanation.
The line LISTIN=POUT will produce an text file at the end of the MD?
I already had this line in my inputfile, but I did not get any file with information about restraints.
Best,
Valentina
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Valentina Romano | PhD Student | Biozentrum, University of Basel & SIB Swiss Institute of Bioinformatics
Klingelbergstrasse 61 | CH-4056 Basel |
Phone: +41 61 267 15 80
________________________________________
From: David A Case [case.biomaps.rutgers.edu]
Sent: Wednesday, July 02, 2014 4:14 PM
To: AMBER Mailing List
Subject: Re: [AMBER] NMR distance restrains
On Wed, Jul 02, 2014, Valentina Romano wrote:
> #
> # 83 GLU O 247 D6A N6 4.0
> &rst
> ixpk= 0, nxpk= 0, iat=1273,3839, r1= 1.30, r2= 1.80, r3= 4.00, r4= 4.50,
> rk2=20.0, rk3=20.0, ir6=1, ialtd=0,
> &end
As long as the distance between atoms 1273 and 3839 is between r2 and r3 (i.e.
between 1.8 and 4.0 angstroms) you will have a zero restraint energy. I
suspect that this is what you are seeing.
> Number of restraints read = 2
This indicates that your restraints were read in. To get more debugging
output, add a LISTIN=POUT line in the restraint section. That will give
you detailed info about all the restraints that are being used.
...good luck....dac
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Received on Wed Jul 02 2014 - 08:00:03 PDT
