Maybe a bug, report for CV used MTD
Ross, Sun
sunshou... at yahoo.com.cn
Wed Apr 18 15:02:31 UTC 2012
Dear developers,
I run MTD with COMBINE_COLVAR method with following input, I got a
wrong value of CV.
&COLVAR
&COMBINE_COLVAR
&COLVAR
&COORDINATION
ATOMS_FROM 4
KINDS_TO H
R0 [angstrom] 1.0
NN 10
ND 20
&END COORDINATION
&END COLVAR
...
&END COMBINE_COLVAR
&END COLVAR
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
KINDS_TO.
Regards,
sun
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