W:helpproblem on Gamess/Tinker for QM/MM calculation
- From: "Zhenyu, , Yang"
<yangzy[at]lnm.imech.ac.cn>
- Subject: W:helpproblem on Gamess/Tinker for QM/MM calculation
- Date: Wed, 8 Jun 2005 04:18:08 -0400
I am doing some QM/MM calculations by Gamess/Tinker,
I plan to build a water box in my system which will be treated as MM atoms.
But I don't know how to set the boundary condition for the water box
in Gamess input?
Anybody could enlighten me on this problem??
Thanks in advance.
Best Regards
Yang Zhenyu
State Key Laboratory of Nonlinear Mechanics (LNM)
Institute of Mechanics, Chinese Academy of Sciences
No.15 Beisihuanxi Road
Beijing 100080, P. R. China
yangzy[at]lnm.imech.ac.cn