gromacs user wrote:
Dear all,
I am trying to run a simulation of the interaction between two HEME in
water. I have done it without problem, but when I use the calculated
charge of HEME atoms from ab initio calculation I have problem.
The enery minimaization was run without problem with the results:
Steepest Descents converged to Fmax < 2000 in 84 steps
Potential Energy = -1.5738966e+05
Maximum force = 1.8819653e+03 on atom 77
Norm of force = 9.0745400e+03
When I try to run position restraint dynamic the process end with error
as follow:
check your energy components. are the bonds and angles low enough (this
is in the minimization). How do the values differ in the dynamics?
--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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