[gmx-users] Modifying Lennard-Jones cross term

Hyungjun Kim hyungjun96 at kaist.ac.kr
Wed Jul 4 10:45:56 CEST 2012

   Dear GMX users,

   This is Hyungjun Kim.

   I try to modify the len= nard jones parameter explicitly.

   I knew that gromacs provide the com= bination rule such as
   sigma_12=(sigma_1 + sigma_2 ) /2 like.

   I fin= d that some specific interaction is quite important, so I want to
   give expl= icit sigma_12 value for some combination.

   Could you give me any advi= ce?

   Thank you in advance.


   ±èÇüÁ= Ø µå¸²

   Hyungjun Kim,
   Quantum and Computation= al Chemistry Laboratory,
   Department of Chemistry, KAIST,
   Daejeon 305= -701, Korea
   e-mail: [1]hyungjun96= @kaist.ac.kr or [2]jun0906 at kai= st.ac.kr

   phone : 042-350-2861

   mobile phone : 010-8537-5051

   web : http://qclab.kaist.ac.kr


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