Thanks.. grouping the selection as you indicated worked. :)
On Fri, 29 Apr 2005 hornak.csb.sunysb.edu wrote:
> > Hi amber users;
> >
> > I am running into a problem using the restraint option ntr. My script
> > mdin file has the following lines:
> >
> > ntr = 1,
> > RESTRAINT_WT = 0.30,
> > restraintmask = ' :1-23.CA | :34-47.CA | :56-88.CA | :98-135.CA |
> > :146-160.CA | :168-206.CA | :213-999.CA ',
> >
> > I get the following error:
> >
> > Error in group input::atommask.f::pop_evalstack
> > stack underflow
>
> try grouping the residue spans into one term, such as:
> ':1-23,34-47,56-88.CA'
>
> the code is located in sander directory in atommask.f (unless this got
> renamed to somehting similar) and you should be able to locate the stack
> manipulation routines and the limits imposed on stack size...
>
> Cheers,
> -Viktor
>
> > if I reduce the number of terms in the restraint mask i.e.
> >
> > restraintmask = ' :1-23.CA | :34-47.CA | :56-88.CA | :213-999.CA ',
> >
> > Then there is no problem. I'm guessing there is some array length that
> > needs to be adjusted and the program recompiled. I just need to know
> > where in the source code is this parameter specified.
> >
> > Thanks
> >
> > -Sergio
> > -----------------------------------------------------------------------
> > The AMBER Mail Reflector
> > To post, send mail to amber.scripps.edu
> > To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
> >
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Apr 29 2005 - 18:53:00 PDT
