Re: [AMBER] ptraj closest water

From: Daniel Roe <>
Date: Mon, 18 Jul 2011 13:23:07 -0400


On Mon, Jul 18, 2011 at 12:49 PM, George Tzotzos <> wrote:
> Daniel, I need to compile cpptraj. I shall do so shortly. I'm following your instructions

Be aware that using the '-openmp' option for a stand-alone configure
of cpptraj is not supported for versions of cpptraj < 2.1. While the
code will compile, you may (and probably will) end up with bad results
when using the 'closest' command. If you only have cpptraj from AT1.5
(V1.0.9) I would recommend just using the version that is compiled
during the regular AmberTools installation, or not specifying the
'-openmp' flag if doing a stand-alone install.

Let me know if you have any questions or need any more help.


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Received on Mon Jul 18 2011 - 10:30:03 PDT
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