AMBER Archive (2006)

Subject: Re: AMBER: Problem with specifying NOSHAKEMASK

From: David A. Case (case_at_scripps.edu)
Date: Mon Dec 04 2006 - 10:33:02 CST

On Mon, Dec 04, 2006, Gobind Singh Bisht wrote:

> actually reducing the string size actually works but I need the
> complete string for my simulations. Isnt't thr anywayw I can achieve that.
> Right now If I give the complete string in one line, its being truncated by
> sander.

The "noshakemask" array has a length of 256. It may be that the namelist
implementation does not allow such a long string. What compiler are you
using?

Try this: go into mdread.f, and change the third argument to atommask() (about
line 1989) from 0 to 1. This will give debug information about what the mask
command is doing that might be helpful.

...dac

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