[AMBER] Force constant

From: William Flak <williamflak.yahoo.com>
Date: Sun, 18 Apr 2010 08:54:55 -0700 (PDT)

Dear usersI am trying to optimize two molecules interacting together using AMBER. The interaction takes place on a lone pair (treated as EP in AMBER).Minimization should be in gas phase, I used the following input file, could you check it? &cntrl  imin   = 1,  maxcyc = 1250,  ncyc   = 1000,  ntb    = 0,  ntr    = 0,  cut    = 999 /
In fact, I got a weird data, if I changed the force constant for the bond length between EP and X from 500 to 600, the interaction between lone pair (on one fragment) and the other fragment completely changed. Why?Thanks
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Received on Sun Apr 18 2010 - 09:00:04 PDT
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