AMBER Archive (2009)

Subject: [AMBER] input error in TI calculation

From: Hannes Wallnoefer (Hannes.Wallnoefer_at_uibk.ac.at)
Date: Wed Apr 29 2009 - 10:40:58 CDT

Hi amber users,

I do TI calculations with the new soft core potentials in amber10. I try a
quiet large mutation leading to the problem that my crgmask is longer than 80
characters, but it seems as if sander is limited to that number (in the .out
file the value of crgmask ends at that position). It seems as if crgmask is
defined with a length of 256 characters in the source code, but i noticed that
several read commands are limited to 80 symbols. So do you now where in the
source code the crgmask is read in? I want to check wether there is a
limitation to 80 characters.

Best regards,
Hannes

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber