Molcas Forum

David

Member

Registered: 2017-05-16

Posts: 85

QM/MM calculations

Dear all, I am trying a QM/MM calculation task by using molcas 8.0 interfaces Tinker 6.3.2. For MM region, aboeba09.prm force field is employed, however, tinker reports error ( see below). It is worthy noted that, isolated tinker software can run a minimization job normally,  may be it means that parameters performed in this job is correct. So I wonder whether amoeba polarized force field can be used in QM/MM computations?

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 ###            TINKER  ---  Software Tools for Molecular Design            ### 
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 ##                        Version 6.3  February 2014                        ##  
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 ##               Copyright (c)  Jay William Ponder  1990-2014               ##  
 ###                           All Rights Reserved                          ### 
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 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 -- Multipoles NYI in QM/MM. Abort


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

 TINKER is Unable to Continue; Terminating the Current Calculation

niko

Member

From: Marseille

Registered: 2015-11-08

Posts: 59

Website

Re: QM/MM calculations

Dear David,
The infrastructure for such kind of calculation is available but not fully tested yet. I will make it available in the next version of Tinker that will be linked against (Open)Molcas, in a few weeks or so.
Nicolas

David

Member

Registered: 2017-05-16

Posts: 85

Re: QM/MM calculations

many thanks for your reply !