AMBER Archive (2006)

Subject: RE: AMBER: problem to center solvateshell

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>> How is it possible to solvate only the ligand in the complex using the
>> command "solvateshell"?

>I don't think it is possible to do this. It is not clear why the
solvateCap
>option doesn't meet your needs.

Thanks for the answer.
"Solvatecap" creates a reasonable sphere around a small ligand, but this is
not appropriate for elongated molecules like peptides. In this case, I think
"solvateshell" should be more suitable.

Pascal

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• Next message: Jianhui: "AMBER: Pressure problem with restraint"
• Previous message: Jiapu.Zhang_at_csiro.au: "AMBER: How to get the VDW contacts' messages from the mdcrd files"
• Maybe in reply to: Bonnet, Pascal [PRDBE]: "AMBER: problem to center solvateshell"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]