[gmx-users] Re:Using virtual site
rajiv at kaist.ac.kr
Wed May 1 08:45:04 CEST 2013
You mean do the CO simulation and then add V-site upon production run?
Could you please more specific, what has to be done to avoid this error?
On Fri, Apr 26, 2013 at 6:16 PM, ���������� <rajiv at kaist.ac.kr> wrote:
Maybe your starting configuration of atoms is too broken to be useful.
Maybe you have some interaction on atom 2513 that doesn't work.
Make a simple system of CO work, then do CO+vsite. Then apply those lessons
to your complex system.
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