AMBER Archive (2005)

Subject: Re: AMBER: restraintmask dimension

From: Viktor Hornak (hornak_at_csb.sunysb.edu)
Date: Wed Mar 16 2005 - 07:46:27 CST

Hi Piero,

how many characters do you need? It should be possible to extend it to
256 but, if I remember well, the namelist limitations would make it
difficult to go beyong that. To change the current limit of 80 to 256,
try changing all occurrances of '80' to '256' in 'findmask.f' (which is
in $AMBERHOME/src/sander) and recompile. This changes a few other things
but it shouldn't matter and it seems to be the easiest way to do it. I
haven't tested this, so let me know if you encounter problems with that.
It would be useful if you explained what crircumstances require such
long restraintmask specification...

Cheers,
-Viktor

Piero Altoč wrote:

> Hi all,
>
> How can avoid the limit of 80 characters in the definition of
> restraintmask ?
> is it possible to continue in the line below ?
> if not, could you suggest me how to modify the amber source code to di
> it?
>
> Thank you very much,
>
> Piero
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu