Re: [AMBER] MMPBSA.py

From: Ramin Ekhteiari <ramin_ekh.yahoo.com>
Date: Wed, 6 May 2015 21:06:58 +0000 (UTC)

I have addressed "the path of AMBERHOME" by export AMBERHOME=/RS/users/myurtsever/stbknm/amber12/amber15tools/amber14
and have sourced the  amber.sh (source /RS/users/myurtsever/stbknm/amber12/amber15tools/amber14/amber.sh)
But the same problem has been appeared.
Interestingly on this system I use ambertools 13 and it works well, but I do not know why the new version (15) does not.
Cheers,Berk



     On Wednesday, May 6, 2015 10:46 PM, David A Case <case.biomaps.rutgers.edu> wrote:
   

 On Wed, May 06, 2015, Ramin Ekhteiari wrote:

> I tested them but this script did not work.

I think you will need to give more explicit details to get real help.
It is very easy in email to lose track of what you mean when you are
implicitly referring to earlier emails in a thread.

*Exactly* what is the "them" you tested?  When you say "this script did
not work" can you report exactly what you typed and what the result was?

Also:
  Do the MM-PBSA test cases pass?
  What was the result of checking your AMBERHOME and PATH variables?

> This problem maybe appears
> due to the installing of ambertools without amber code.

This should not be the case.

...thx...dac


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Received on Wed May 06 2015 - 14:30:02 PDT
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