AMBER Archive (2006)

Subject: Re: AMBER: Problem with specifying NOSHAKEMASK

From: Gobind Singh Bisht (gsbisht1_at_gmail.com)
Date: Mon Dec 04 2006 - 22:26:16 CST

Hi david,
            for the record i'm using g95 compiler. I'll make the changes u
suggested and see if it helps.
thanx for ur cooperation
gobind

On 12/4/06, David A. Case <case_at_scripps.edu> wrote:
>
> 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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-- 
----------------------------------------------------------------------------------------------------------------
Gobind Singh Bisht
Btech III year (Biotechnology and Biochemical Engineering)
Department Of Biotechnology
IIT Kharagpur, Kharagpur-721302
West Bengal, India
Ph No: +919932604909
Website: http://users.cjb.net/gobindbisht/
----------------------------------------------------------------------------------------------------------------

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