Re: [AMBER-Developers] Quick ptraj doc question - closest vs. closestwater?

From: Ben Roberts <>
Date: Wed, 17 Mar 2010 14:45:35 -0400

>> Under section 6.4 ("ptraj action commands"), the command "closest" is described.
>> However, the examples given under that section use "closestwater".
>> I was going to update those so they use "closest" instead, for consistency
>> and to avoid confusing the poor user. Is there any reason I should refrain
>> from doing that?
> Both work; also, I have significantly updated the ptraj manual... I will
> integrate what I have with the current Lyx and update tonight I hope, that
> is if Roitberg sends me his "results from prior support from NSF" soon :-)

Cool. I'll see the new improved version before doing any more proof-reading,

Since I haven't spotted a CVS update from you - I'll guess there's still time
for another entry. If you haven't done so already, could you possibly put
something in about how if one intends to use masks by distance (e.g., ":RES
>:10.0"), one must first specify a "reference" structure? I just spent a good
deal of time trying to figure out why I couldn't get my selections by distance
to find any atoms, and in the end only discovered the answer because of a note
in mask.c.

- Ben
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Received on Wed Mar 17 2010 - 12:00:03 PDT
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