AMBER Archive (2009)

Subject: Re: [AMBER] input error in TI calculation

From: David A. Case (
Date: Wed Apr 29 2009 - 13:48:04 CDT

On Wed, Apr 29, 2009, Hannes Wallnoefer wrote:
> 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).

The part of sander that simply writes the input file back to the output file
truncates the lines at 80 characters. That is annoying, but doesn't affect
how the crgmask is handled internally. You should be able to use the ambmask
routine to check what will happen with a given mask.

...good luck...dac

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