Molcas Forum

Qi Sun

Member

Registered: 2024-03-27

Posts: 4

QM/MM calculations

Hi everyone,

I hope this email finds you well.

I am writing to seek assistance with the QMMM (Quantum Mechanics/Molecular Mechanics) functionality in OpenMOLCAS, specifically when interfacing with Tinker.

During my attempts to utilize the QMMM feature in OpenMOLCAS, I encountered an error message that has been challenging to resolve. The error message I am encountering is as follows:

At line 44 of file getxyz.f (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[ process      0]: xquit (rc = 128): _INTERNAL_ERROR_

I met the same error when I use the example in the manual. I install OpenMolcas, and then use "Tools/patch2tinker/get_tinker" to install the Tinker.

Here is my input:

&GATEWAY
RICD
TINKER
COORD=$Project.xyz
TITLE=nosym
GROUP=C1
BASIS=cc-pvtz

&SEWARD
&Espf
External = Tinker
&SCF

>> EXPORT MOLCAS_MAXITER=300
>>> Do while
&SEWARD

&RASSCF
SPIN=3
INACTIVE=60
NACTEL=8 0 0
RAS2=8
CIROOT=4 4;1 2 3 4;1 1 1 1
RlXroot=1


&SLAPAF

>>> EndDo

&MCKINLEY

Here is the .xyz file

480  CSD ENTRY
 1  S      6.739000    9.063000    4.850000   15     2     5
 2  S      8.321000    9.466000    6.167000   15     1     3
 3  S      7.485000   10.110000    7.968000   15     2     4
...

Here is the .key file

* Change ... parameters
.../amber99.prm
QMMM 480
QM -1 8
MM -9 480
QMMM-ELECTROSTATICS ESPF

Thank you very much for your time and assistance. I eagerly await your response.

Best regards,

Qi

Last edited by Qi Sun (2024-04-02 00:04:08)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,139

Re: QM/MM calculations

I believe you should not use COORD with TINKER, only the latter should be enough.

Qi Sun

Member

Registered: 2024-03-27

Posts: 4

Re: QM/MM calculations

Thank you for your reply. When I remove the COORD key word, it appears the same error. As I mentioned above, I got the same error when I use the example in the manual.

I believe you should not use COORD with TINKER, only the latter should be enough.

Qi Sun

Member

Registered: 2024-03-27

Posts: 4

Re: QM/MM calculations

I did not copy .xyz and .key file to the work directory, now I can run the example in the manual, but I got  File Molcas -1 0 not found!
--- Stop Module: gateway at Tue Apr  2 11:15:03 2024 /rc=_RC_INPUT_ERROR_, what can I do? Thank you! ---

I believe you should not use COORD with TINKER, only the latter should be enough.

gruszeck

Member

Registered: 2025-05-30

Posts: 2

Re: QM/MM calculations

I'm getting this same error in my QMMM calculations, have you resolved this since?

niko

Member

From: Marseille

Registered: 2015-11-08

Posts: 61

Website

Re: QM/MM calculations

Hi, did you define the TINKER environment variable? It needs to point to the Tinker directory in which the binaries are located.