> 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
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Received on Fri Apr 29 2005 - 08:53:00 PDT
