explain the modify directive
Clicked A Few Times
6:41:26 AM PST - Wed, Feb 20th 2013
Hi everyone,

I see the following line in NWchem examples:

modify atom 7:Na initial type Na final type K

modify atom 7:Na set 3 type K

Could anyone give me a detailed explanation on above two lines? Particularly on the meaning of "initial" and "final" and the "set" concept?

Thank you.

Jingbo

Clicked A Few Times
10:38:04 PM PST - Thu, Feb 21st 2013
set
Hi,

when we set the .nwchemrc file, we should define like follows:
amber_1 /some directory/amber_s
amber_2 /some directory/amber_q
amber_3 /some directory/amber_x

I think here "1" "2" and "3“ refer to the "set 1" "set 2" and "set 3". I guess, "initial" means "set 1" and "final" means "set 3", if the definitions are same as above.

Jingbo


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