Gaurav Chopra wrote:
Hi
I get the following error when using mdrun for a protein in solution.
I have checked the structure and everything looks fine to me. Could
you suggested anything else I could do.
How did you energy minimze your structure? What was the output of mdrun
during energy minization, especially the last line with Fmax, Epot etc.?
I should look like this:
Step= 48, Dmax= 1.1e-02 nm, Epot= -1.45545e+06 Fmax= 5.58480e+05,
atom= 78754
Step= 49, Dmax= 1.4e-02 nm, Epot= -1.45551e+06 Fmax= 8.80803e+03,
atom= 13032
Step= 50, Dmax= 1.7e-02 nm, Epot= -1.45574e+06 Fmax= 1.60758e+04,
atom= 13032
Jochen
--
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************
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