Molcas Forum

Adrian

Member

Registered: 2020-07-05

Posts: 4

QM/MM Tinker not working with MM3

Dear All,
I was trying to perform a Tinker-(Open)Molcas QM/MM calculation, using the MM3 force field provided together with the patch.
Unfortunately, the job immediately aborts, as the .Tinker.log file reports:

     ######################################################################
   ##########################################################################
  ###                                                                      ###
 ###            TINKER  ---  Software Tools for Molecular Design            ###
 ##                                                                          ##
 ##                        Version 6.3  April 2015                           ##
 ##                                                                          ##
 ##               Copyright (c)  Jay William Ponder  1990-2014               ##
 ###                           All Rights Reserved                          ###
  ###                                                                      ###
   ##########################################################################
     ######################################################################

 QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM
 QMMM                                              QMMM
 QMMM           Modifications (2014) by:           QMMM
 QMMM    Nicolas Ferre, Aix-Marseille Universite   QMMM
 QMMM    Federico Melaccio, Universita di Siena    QMMM
 QMMM                                              QMMM
 QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM-QMMM

 This is a QM/MM calculation

 Tinker is called by MOLCAS


 QMMM_TODO -- Coupled bonded interactions NYI in QM/MM. Abort


 QMMM_TODO -- Bond dipoles NYI in QM/MM. Abort

 TINKER is Unable to Continue; Terminating the Current Calculation

So, basically, I desume that only FFs with point-charge electrostatics are actually supported.
Is this actually true? Or it can be fixed with some keyword...?
Thanx

niko

Member

From: Marseille

Registered: 2015-11-08

Posts: 59

Website

Re: QM/MM Tinker not working with MM3

Dear Adrian,
I confirm this version of patched Tinker (6.3.3) does not support MM2 and MM3 forcefields. I'm currently working on the next patch based on Tinker 8.7.2 for which these forcefields will be supported, as well as MMFF and the last Amoeba versions.
Nicolas

Adrian

Member

Registered: 2020-07-05

Posts: 4

Re: QM/MM Tinker not working with MM3

Thank you Nicolas!