Hello everyone,
I am trying to work with nmode now and wanna to know why the default value for DIELC is 4?
Secondly, I want to do a minimisation before nmode and try to keep that confirmation during nmode minimisation. In this case what is the biggest DRMS to use. And do I have to use the input values in nmode-minimisation as well as strip all the water molecular?
Thanks for your kind help
Pang Xueqin
DICP CAS
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Received on Thu Jan 28 2010 - 02:30:02 PST
