Re: [AMBER] MMPBSA error

From: Jason Swails <>
Date: Wed, 04 Jun 2014 09:02:14 -0400

On Tue, 2014-06-03 at 13:17 -0700, zahra khatti wrote:
> AmberTools13

I'm not sure what the "correct" fix for this problem is. You can try
googling the error message, which will bring up previous threads that
may help you solve the problem.

You can also try increasing the maxnba estimate in
$AMBERHOME/AmberTools/src/pbsa/pb_init.F90 (look at line 215) if none of
the suggestions from past email threads work.

You can print out the value of eclose + pclose + sclose + nclose + cntr
as well as maxnba in pb_list.F90 (~line 699) to see how much bigger you
need to make maxnba.

If none of these work, I'll have to defer to a PBSA developer.

Good luck,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Wed Jun 04 2014 - 06:30:02 PDT
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