From: Austin B. Yongye (ybausty_at_yahoo.com)
Date: Fri Sep 11 2009 - 12:32:44 CDT
Not sure whether I asked this question before.
Is there a keyword that one can specify in a configuration file, so that only the coordinates of a subset of atoms are saved during a simulation? For example saving only the solute and not the water molecules. This can really help to reduce the sizes of files one is handling. The equivalent option in amber is ntwprt = n (the coordinates of the first n atoms are saved).
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