AMBER Archive (2005)

Subject: AMBER: atommask error

From: Sergio E. Wong (swon9_at_itsa.ucsf.edu)
Date: Fri Apr 29 2005 - 01:02:05 CDT

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_at_CA | :34-47_at_CA | :56-88_at_CA | :98-135_at_CA | :146-160_at_CA | :168-206_at_CA | :213-999_at_CA ',

I get the following error:

Error in group input::atommask.f::pop_evalstack
stack underflow

   if I reduce the number of terms in the restraint mask i.e.

  restraintmask = ' :1-23_at_CA | :34-47_at_CA | :56-88_at_CA | :213-999_at_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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