[AMBER] QM/MM/MD g09 interface issues,

From: David Poole <thepoole.ucdavis.edu>
Date: Thu, 8 Dec 2016 17:01:14 +0100

Hello everybody,

I am using amber15 to interface with g09 to do some exciting qm/md
with a metal center. However, when the interface goes to write atomic
symbols, it replaces my zinc with '^.^@', and unfortunately Gaussian
doesn't quite get emoticons.

Hence, I gotta ask, what's up and if there is an easy fix for it.

I think the line in question is:
      write(iunit,'(a2,1x,3f25.16)') elementSymbol(qmtypes(i)), qmcoords(1:3,i)

Which gets back to the 'element_orbital_index' included, but I've not
found that yet.

Thank ye kindly,
-David

oh, also, this is a pretty dumb question but how do I reply on a
thread topic? or get individual replies to my conversation, I can't
seem to find settings for the mailing list control or generally how to
use it well.

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Dec 08 2016 - 08:30:03 PST
Custom Search