Dear AMBER users and developers,
when checking the charge of a DNA model tleap reports error that the
unperturbed charge
of the unit is -64.172. I performed the google search on the topic and
found out that it is just a warning. But from another hand that means it is
impossible to fully neutralize the system
and the residul charge may lead to unrealistic behaviour.
The AmberTools15 is used.
What should be done in this situation?
Sincerely,
Nick
Nikolay Kuzmich
Department of Drug Safety,
Research Institute of Influenza,
WHO National Influenza Centre of Russia,
15/17 Professor Popov St.,
Saint-Petersburg
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 19 2018 - 01:30:02 PST
