Greetings, I am simulating a box of TIP5P waters and I would like to know if it is possible to change the standard LJ potential function to a more complex one (LJ-Gauss), while keeping the coulombic interaction standard. The custom potential will act between the oxygen atoms only and has the form: eps*[(sig/r)^12 - 2*(sig/r)^6] - epsG*[exp-(((r-rG)^2) / (2*sigG^2))] where epsG, sigG and rG are new parameters.
Can this be accomplished using tables, a custom force field / topology, or other? I would appreciate any suggestions relating to how this can be done. Thanks, Andrish -- This message is subject to the CSIR's copyright terms and conditions, e-mail legal notice, and implemented Open Document Format (ODF) standard. The full disclaimer details can be found at http://www.csir.co.za/disclaimer.html. This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. Please consider the environment before printing this email.
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