Using VMD, you can save a subset of a displayed structure to a
separate file, using something like "same residue as resname WAT
within 5 of protein" to choose the atoms. This shouldn't clobber the
residue numbers.
--Tom
2010/2/20 Jose Borreguero <borreguero.gmail.com>:
> Dear amber users,
>
> I would like to know which waters are closest to the protein surface,
> identified by their residue numbers. The 'closest' command of ptraj erases
> the original residue number info. Is there another way?
>
> Best regards,
> Jose M. Borreguero
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Received on Sat Feb 20 2010 - 16:30:02 PST
