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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