Re: [AMBER] MM-PBSA calculation

From: Elvis Martis <elvis.martis.bcp.edu.in>
Date: Fri, 27 Oct 2017 15:53:02 +0000

Hi,
Please consider using Ambertools17.
And try to run MMPBSA.py or MMPBSA.py.MPI.

Best Regards
Elvis Martis
Mumbai, INDIA.

________________________________________
From: Mustafa Alhaji Isa <mustafaisa.unimaid.edu.ng>
Sent: 27 October 2017 20:52
To: AMBER Mailing List
Subject: [AMBER] MM-PBSA calculation

Dear All,

I want calculate MM-PBSA using amber10, but when I run the below
command using the attached script obtained from the tutorial, it
display the following error "Unable to read script file because of
error: ERROR! -o option must have argument"



Input file for running PB and GB in serial
&general
   endframe=50, keep_files=2,
/
&gb
  igb=2, saltcon=0.100,
/
&pb
  istrng=0.100,
/

MMPBSA.py -O -i mmpbsa.in -o MMPBSA.dat -sp cmk49_solv.prmtop -cp
cmk49.prmtop -rp cmk.prmtop -lp 49.prmtop y prod.mdcrd

--
Warm regards
Mustafa Alhaji Isa
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Received on Fri Oct 27 2017 - 09:00:02 PDT
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