Maybe a bug, report for CV used MTD
sunshou... at yahoo.com.cn
Wed Apr 18 17:02:31 CEST 2012
I run MTD with COMBINE_COLVAR method with following input, I got a
wrong value of CV.
R0 [angstrom] 1.0
However if I change ATOMS_TO 3 7 8 9 11 12 14 (all H atoms),
it gave me the right answer.
Other ways are also tested without combine_colvar method with
KINDS_TO H or
ATOMS_TO 3 7 8 9 11 12 14
they gave the same value
So, I think it maybe a bug for conbine_colvar with ATOMS_FROM and
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