Dear Amber users,
I am Ikuo Kurisaki, a Ph.D fellow in Japan.
Can I ask your advice on a modification of Amber11 program code.
I want to ADD inverse 7th and 11th power term to conventional 12-6 LJ potential.
I recognize that "force.f" must surely be modified.
However, I am afraid that other program codes would be related with "force.f" and
if so, they must be modified accompanyihg the change of "force.f".
So, I'd like to know all files concerning the modification of LJ potential function.
If you further give information about
detail of modification, I am deeply grateful.
For MD simulation with the modified code,
"topology file" will be prepared by editting the original one.
The coefficients concerning inverse 7th and 11th are
represented as the case of A and B coef.
(Thus, I do not assume modification of leap and ptraj module.)
Thank you for kind advise.
Yours sincerely,
Ikou Kurisaki
$B7*:j0J5WCK(B
$BN)L?4[Bg3X.8L?2J3XIt.8L?>pJs3X2J(B
$B9b66BnLi8&5f<<=jB0(B $BGn;N8&5f0w(B
$B")(B525-8577 $B<"2l8)ApDE;TLnO)El(B1-1-1
E-mail: kurisaki.fc.ritsumei.ac.jp
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Received on Mon Sep 27 2010 - 00:30:03 PDT
