Re: [AMBER-Developers] release plans

From: Mengjuei Hsieh <mengjueh.uci.edu>
Date: Mon, 19 Apr 2010 19:05:11 -0700

Earlier today, I wrote:
> I conclude that it's not possible to allocate that much memory in
> cygwin, so I suggest we could probably change the "arcres" values
> in mmpbsa_py and mm_pbsa from the default 1/16 to a coarser 1/8.
> But the question is, can we still modify the programs/test cases
> at this point?
Hi,

Here is a suggested patch that might be used to avoid allocation
error in mm_pbsa. ARCRES has been reset to 0.125, but users might
have to be warned that using coarser arcres will likely produce
less accurate results.

Here I attached the patch file just in case there is still some
interests making cygwin works before the release.

As to mmpbsa_py, I'll let Jason to decide, basically you either
use smaller example or use coarse arcres in cygwin...

Regards,
-- 
Mengjuei Hsieh, Luo Research Group, Molecular Biology & Biochemistry,
University of California Irvine.



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Received on Mon Apr 19 2010 - 19:30:02 PDT
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