From: Haohao Fu (fhh2626_at_gmail.com)
Date: Sun Sep 03 2017 - 08:56:44 CDT
Well, it's not working. Probably I missed something about how MOPAC handles
2017-09-03 10:55 GMT+08:00 Haohao Fu <fhh2626_at_gmail.com>:
> Dear NAMD developers,
> I want to perform a semi-emperical BOMD in NAMD with MOPAC. It seems the
> only thing that I should worry about is the non-periodicity of the QM part.
> When a QM atom moves outside PBC boundary, it emerges immediately from the
> other side of the PBC, making MOPAC confused. Since MOPAC support PBC by
> defining three "translation vectors", I can ask NAMD to output:
> Tv xxx 1 0.0 1 0.0 1
> Tv 0.0 1 xxx 1 0.0 1
> Tv 0.0 1 0.0 1 xxx 1
> in /0/qmmm_0.input by revising the source code. Then the semi-emperical
> BOMD is Rigorous.
> Am I correct? Do I miss something?
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