[gmx-users] about pull code
Yunierkis Perez Castillo
yunierkis at uclv.edu.cu
Fri Apr 11 21:20:34 CEST 2008
I'm interested in running a steered MD simulation of a protein +
inhibitor complex with the aim of reproduce the large conformational
changes that are experimentally demonstrated to occur during ligand
binding. Can I be able to reproduce such big conformational changes
through SMD simulations??
How to select the the direction in which to pull the ligand??
Thanks in advance for any suggestion.
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