[gmx-users] Multiple nrexcl commands in GROMACS

WJ Evans evansw3 at rpi.edu
Tue Aug 31 16:23:54 CEST 2010


We are trying to create a model of a carbon nanotube with simple carbon-like chains attached around the entrance and exit of the nanotube. The problem is we need nrexcl set to 3 in nanotube but wnat nrexcl=1 in the chains. We have searched the GROMACS manual and user list extensively and have not found a solution to this issue. 

We would appreciate any advice on how to handle such a modeling situation.

Thanks you,

Bill Evans
Postdoctoral Research Associate
Rensselaer Polytechnic Inst.
Nanotechnology Center MRC 275A
110 8th St.
Troy, NY 12180
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