On Thu, Sep 19, 2019, Liao wrote:
>
>Wonder if anyone knows how big a molecule can be used for adding AM1-BCC
>charges with sqm (in antechamber or via Chimera)? I had success with
>a molecule of 221 atoms including hydrogens in about 2 hours. Now I'm
>trying a 318 atoms (including H) molecule and it's been more than 14
>hours and is still running.
Try turning off minimization, which can be exceedingly time consuming
for a big molecule. See Note 7 in section 15.2 of the Amber 2019
Reference Manual.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 19 2019 - 07:00:02 PDT
