yes.
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: DL_POLY Mailing List <[log in to unmask]> on behalf of Ommair Ishaque <[log in to unmask]>
Sent: 22 February 2018 20:51:18
To: [log in to unmask]
Subject: Re: [DLPOLY] Long Rane correction in TABLE file
Hi Alin,
I just want or confirm, does dlpoly automatically picks these long range corrections from table file?
Best
Ommair
On Sat, Feb 17, 2018 at 10:01 AM, Alin Elena <[log in to unmask]<mailto:[log in to unmask]>> wrote:
Hi Omair,
there is a section in the manual that deals with it.
you can also use as example this script that tabulates a potential
https://gitlab.com/drFaustroll/dlTables/blob/master/potential.py
it also computes the lrc for both energy and virial. formulae are in the comments.
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<tel:%2B44%20%280%29%201925%2060%203080>
________________________________________
________________________________________
From: DL_POLY Mailing List <[log in to unmask]<mailto:[log in to unmask]>> on behalf of Ommair Ishaque <[log in to unmask]<mailto:[log in to unmask]>>
Sent: 17 February 2018 14:47:08
To: [log in to unmask]<mailto:[log in to unmask]>
Subject: [DLPOLY] Long Rane correction in TABLE file
Hi,
I mostly use tabulated potential (TABLE) for my calculations. I am not sure how to include LRC in table file. Is there any format which explains this?
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