Hi Guilhem,
that is not possible yet. look in the 4.09 manual some are done by hand already, depending of what problem tried to solve.
the easiest way for you if nothing is implemented already to build a table file.
here is a python script that can guide you to make any potential you like as a table.
https://gitlab.com/drFaustroll/scatola/blob/master/potential.py
Regards,
Alin
Without Questions there are no Answers!
________________________________________
Dr. Alin Marin ELENA MInstP
Daresbury Laboratory, STFC
Sci-Tech, Keckwick Lane
Daresbury, Warrington, Cheshire
UK, WA4 4AD
https://www.scd.stfc.ac.uk/Pages/Alin-Elena.aspx
+44 (0) 1925 60 3080
________________________________________
________________________________________
From: Guilhem Dezanneau <[log in to unmask]>
Sent: 08 October 2018 13:08
To: [log in to unmask]
Subject: combination of VDW potentials
Hello,
In order to use a complex potential, i need to combine different 2-atom potentials.
BUT when i do this under the vdw keyword, i recieve the error message:
" DL_POLY terminated due to error 15
error - duplicate pair potential specified"
Can u help me to solve this.
G. Dezanneau
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