Dear all,
I have a protein that has 2 ligands - a cofactor and a peptide substrate. I am able to do a minimization on the protein with either the peptide or the organic molecule (cofactor) only.
The challenge is when trying to minimize the protein with both the cofactor and the peptide substrate for 200 steps in solution, the calculation stops at the 10th step and i get the error: Segmentation fault (core dumped). I have tried to use more memory but that doesn't seem to be the problem.
Kindly help,
Symon
WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE
GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS.
I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM.
-- ISSAC ASIMOV
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Feb 15 2013 - 12:00:03 PST
