[AMBER] message during pbsa energy calculation

From: Jorge Iulek <jiulek.ig.com.br>
Date: Tue, 04 Oct 2011 20:17:17 -0300

Dear all,

     I manage to install and compile amber11 and ambertools 1.5. I just
went to adapt my scripts for these new versions; no big differences
here. A productive dynamic ran fine, so I went to calculate gbsa/pbsa
energies, just like in tutorial A3. It runs fine and I do get the
results as I use to get, but I receive the message:

Use of uninitialized value $inp in concatenation (.) or string at
line 596.

     3 times.

     Just comparing mm_pbsa_createinput.pm from amber11 to the one from
amber10 , at line number 560 of the former I see:

   $inp = $r_del->{"INP"};

     Compared to the correspondent line of amber10 version:

   $npopt = $r_del->{"NPOPT"};

     and some other few differences by.

     As far as I get the results, how worrisome are the messages? By the
way, yes, my script to calculate energies is according to the one found
in tutorial A3.


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Received on Tue Oct 04 2011 - 16:30:03 PDT
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