Re: [AMBER] problem running with restraints

From: case <case.biomaps.rutgers.edu>
Date: Tue, 9 Aug 2011 08:24:41 -0400

On Tue, Aug 09, 2011, Sangeetha B wrote:

> Restraints
> 2.0
> RES 1 45
> END
> rest
> 2.0
> RES 59 134
> END
> rest
> 2.0
> RES 153 270
> END
> rest
> 2.0
> RES 289 333
> END
> rest
> 3.0
> RES 347 422
> END
> restr
> 2.0
> RES 441 558
> END
> END
>
I don't know if it will help the memory problem or not, but you can combine
the above into a single group:

Restraints
2.0
RES 1 45 59 134 153 270 289 333 347 422 441 558
END
END

It might be worth a try to see if that helps.....dac

[If you really want 347 to 422 to have a slightly higher restraint(!?!), put
those into a second group.]

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 09 2011 - 05:30:04 PDT
Custom Search