Hello,
The best help I can give is to apply all bug fixes and re-compile, and
try it again. I'm not quite sure what's going on here, since I've
never seen this error before. I'm forwarding this email to the amber
list serv, which is where you should forward all questions regarding
mm_pbsa.pl. The list is open to all amber developers and users, so
there's a much wider knowledge/experience base out there.
mmpbsa.amber.gmail.com is an email address set up to field questions
about MMPBSA.py while it's being tested so that questions don't flood
the list that really only we will know the answer to. So if you have
questions on anything besides MMPBSA.py, you should send all email to
amber.ambermd.org. If you're not subscribed, send a blank email to
amber-subscribe.ambermd.org.
Good luck!
Jason
2010/3/11 yangsiyall <yangsiyall.163.com>:
>
>
>
> Hi jeson
> I am trying to do nmode calculation of mm_pbsa.pl method using amber9
> again and But I got the following error message:
> Can't use an undefined value as an ARRAY reference at
> /opt/md/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1294.
> the message in binding_energy.log
> =>> Calculating energy / entropy contributions
> =>> Doing statistics
> =>> Values of global variables
> TEMP = 300
> R = 8.314
> gammaP = 0.00542
> betaP = 0.92
> gammaG = 0.0072
> betaG = 0
> =>> Reading input
> =>> Reordering files
> Final order:
> 1. pitx_lig.all.out: -
> =>> Reading files
> Reading pitx_lig.all.out
> =>> Treat special parameters
> =>> Calc missing parameters
> =>> Calc average and stddev
> So, could you help me to check the problem and give me some instructions?
>>>> I'm looking forward to your reply.
>>> yangsy
>
>
>
>
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu Mar 11 2010 - 08:30:02 PST
