[gmx-users] do Shell Molecular Dynamics with GROMACS

[杜波]

how can i do if i want to do Shell Molecular Dynamics(Drude ) with
GROMACS VERSION 4.0.7?


I only find you should set "emtol: (1.0) niter: (20) fcstep: (0)
[ps2]" in *.mdp file .(GROMACS_4.0 manual)
But  how i can write the *.gro and *.top ? Are they smae with the
traditional MD?

And i can not find any more information on the web :
 http://www.gromacs.org/Special:Search?search=shell&qid=0&ns=main&path=

thanks!!
regards,
Bo Du
Department of Polymer Science and Engineering,
School of Chemical Engineering and technology,
Tianjin University, Weijin Road 92, Nankai District 300072,
Tianjin City P. R. China
Tel/Fax: +86-22-27404303
E-mail: 2008dubo at gmail.com