Metadynamics Bug report in colvar: DISTANCE

Teo teodor... at gmail.com
Wed Mar 2 11:21:33 CET 2011


Dear Ata,

again there is no bug there - from your input you're using a CV which
is a DISTANCE colvar -

It is true that there will be a jump from x -> -x and so on, but the
collective variable is defined as the SQRT of the modulus squared: so
the minus sign is not affecting anything in the definition of CV.
Clearly for the ANGLE the situation is different, and this is the
reason why there is a PBC keyword there. For DISTANCE you do not need
it, since the CV is well-behaved.

If you see something strange, then probably you should check carefully
your system and your setup: from what you've sent I can already reckon
that a cutoff of 200 on the density with BLYP is definitely
inappropriate.

Regards,
Teo


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