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try to use npt to equilibrate when you add the field, nve will not take you very far check the units of the field applied. use scale 7 regauss 11 use dl_poly_4 consider using variable timestep 0.001 rather than simple timestep 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: DL_POLY Mailing List <[log in to unmask]> on behalf of Sheikh Ferdous <[log in to unmask]> Sent: 27 June 2018 17:54:37 To: [log in to unmask] Subject: Re: [DLPOLY] Potential like voltage application Hi, I tried to use extern command to induce external electric field. I have attached files of an equilibrated system. Please give a suggestion. Thanks, Sheikh Fahad Ferdous Full-Time Lecturer University of Massachusetts Dartmouth Office - SENG 116D Office Phone: 508-910-6553 ________________________________ From: DL_POLY Mailing List <[log in to unmask]> on behalf of Alin Marin Elena <[log in to unmask]> Sent: Wednesday, June 13, 2018 4:34:03 PM To: [log in to unmask] Subject: Re: Potential like voltage application hi Sheikh, in the field file before the close keyword add the following extern electric 10.0 0.0 0.0 check the manual page 176 for details. Regards, Alin Without Questions there are no Answers! ______________________________________________________________________ Dr. Alin Marin ELENA http://alin.elena.space/ ______________________________________________________________________ On 13 June 2018 at 21:07, Sheikh Ferdous <[log in to unmask]> wrote: > Thank for your reply. I am not understanding the command. Is it "elec" > command in FIELD file? DLPOLY doesn't have any example like that. Can I do > that for certaion group of atom? Any exmaple files will be very helpful. > > > Thanks, > > Sheikh Fahad Ferdous > Full-Time Lecturer > University of Massachusetts Dartmouth > Office - SENG 116D > Office Phone: 508-910-6553 > > ________________________________ > From: DL_POLY Mailing List <[log in to unmask]> on behalf of P.-L. Chau > <[log in to unmask]> > Sent: Wednesday, June 13, 2018 3:58:23 PM > To: [log in to unmask] > Subject: Re: Potential like voltage application > >> I like to know that did anybody applied voltage potential in dlpoly. If >> yes, please provide some information. > > Yes, I did, many years ago, to a biological membrane. The electric field I > applied was 10 GV/m, which is about the same magnitude in a real system. > The whole membrane got very disrupted, and to this day I still do not > understand why in real-life systems, biological membranes are not messed > up by the very large electric field. > > I am sorry this is not very helpful. > > P-L Chau > > ######################################################################## > > To unsubscribe from the DLPOLY list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=DLPOLY&A=1 > > ________________________________ > > To unsubscribe from the DLPOLY list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=DLPOLY&A=1 ######################################################################## To unsubscribe from the DLPOLY list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=DLPOLY&A=1 ________________________________ To unsubscribe from the DLPOLY list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=DLPOLY&A=1 ######################################################################## To unsubscribe from the DLPOLY list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=DLPOLY&A=1