[gmx-users] g_sas and g_hbond
mvogt at es.chem.umass.edu
Mon Oct 18 18:13:53 CEST 2004
Got it. Thanks. I guess I could parse the trajectory first
into smaller windows in the mean time and then do what you suggest
to obtain the values I'm interested in.
Or maybe I'll pick away at the code and see what I can do.
Seems like if the value is obtainable by the method below
it shouldn't take much coding to get what I want.
> The problem is that you can not just select one residue.
> The program will consider this residue as a single entity in a solvent.
> What you want is to calculate the solvent accesible surface of the protein
> and then only plot the values for one residue.
> The -or option does this, but only plots averages over time.
> It would be very useful if this option would be implemented.
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