no. only the corrections the rest needs to be in the FIELD file units.
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
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From: DL_POLY Mailing List <[log in to unmask]> on behalf of Ommair Ishaque <[log in to unmask]>
Sent: 23 February 2018 20:54:05
To: [log in to unmask]
Subject: Re: [DLPOLY] Long Rane correction in TABLE file
Hi Alin,
One last thing about tabulated potential. As you said earlier I need to put elrc and virlrc in internal units of dlpoly. Do I also have to put my all interactions (U(r) and G(r)) in the same internal units?
Best
Ommair
On Fri, Feb 23, 2018 at 3:08 AM, Alin Elena <[log in to unmask]<mailto:[log in to unmask]>> wrote:
yes, after each pair of atom1 atom2 you add two numbers coresponding to the lrc energy and virial term
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: 23 February 2018 06:31:02
To: [log in to unmask]<mailto:[log in to unmask]>
Subject: Re: [DLPOLY] Long Rane correction in TABLE file
Thanks Alin,
If I have 5 different interactions in table file then do I have to specify long range corrections separately for all interactions one by one in the same file?
On Feb 22, 2018 5:06 PM, "Alin Elena" <[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>> wrote:
no idea what do you mean by hand.
as i said before the corrections need to be put in dlpoly internal units. In next version they will be be consistent with the rest of other units mentioned in the field. look in the script i posted earlier to see more details.
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><tel:%2B44%20%280%29%201925%2060%203080>
________________________________________
________________________________________
From: DL_POLY Mailing List <[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>> on behalf of Ommair Ishaque <[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>>
Sent: 22 February 2018 21:08:39
To: [log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>
Subject: Re: [DLPOLY] Long Rane correction in TABLE file
But I tested it and i dont know why dlpoly it not picking it correctly. When i did it by hand then my result with and without tabulated potential are matching. Is there any particular format for LRC in table?
Best
Ommair
On Thu, Feb 22, 2018 at 4:02 PM, Alin Elena <[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>>> wrote:
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<tel:%2B44%20%280%29%201925%2060%203080><tel:%2B44%20%280%29%201925%2060%203080><tel:%2B44%20%280%29%201925%2060%203080>
________________________________________
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From: DL_POLY Mailing List <[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>>> on behalf of Ommair Ishaque <[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>>>
Sent: 22 February 2018 20:51:18
To: [log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[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]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[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><tel:%2B44%20%280%29%201925%2060%203080><tel:%2B44%20%280%29%201925%2060%203080><tel:%2B44%20%280%29%201925%2060%203080>
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From: DL_POLY Mailing List <[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>>>> on behalf of Ommair Ishaque <[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[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]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[log in to unmask]<mailto:[log in to unmask]>><mailto:[log in to unmask]<mailto:[log in to unmask]><mailto:[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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