On Tue, 2014-04-08 at 11:43 +0800, Yeng-Tseng Wang wrote:
> Dear all,
> I used the amber 12/ gaussian09 to study a enzyme with the two
> cofators(Cu). But the error occured. Could you tell me how to modify the
> related code ? I have looked for the related information (
> http://archive.ambermd.org/200910/0346.html), but I can't find the code "
> *qmmm_module.f*" in amber 12.
It is qmmm_module.F90 in AmberTools 12 and 13.
($AMBERHOME/AmberTools/src/sqm/qmmm_module.F90). Note that Copper is
already recognized, but that element recognition is done based on the
first letter of the atom name and the atomic mass. In particular,
Copper must have its first letter be a C (not a space) and it must have
a mass between 61 and 65 Amu.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Apr 08 2014 - 04:30:03 PDT
