On 29/12/2011 9:43 PM, michael zhenin wrote:
Hello, I would like to run a simulation using the shell option. I tried to restraint solvent molecules which were found within the range of 5-10 angstroms from the box center. I couldn't find any way to do so. I didn't find any information about this topic anywhere else i.e. GROMACS manual, online tutorials etc.
There are some threads in the mailing list archives. You need to make two different moleculetypes, one which is position restrained, and one that isn't. Then you need to identify the ones you want to restrain, e.g. with an index group made by g_select. Then you'll need to do some cut-and-paste to get the block of restrained solvent contiguous.
Mark
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