Hello experts,
I am still waiting for the reply for my problem, if some one have any clue please tell me, I am stuck to this error. I am new to AMBER I am understanding how to solve the error.
Thanks in advance
Abhi
________________________________________
From: Abhishek TYAGI
Sent: Monday, December 15, 2014 7:03 PM
To: amber.ambermd.org
Subject: Re: MMPBSA-ERROR for firstmolecule-dna
Hi,
I had added strip_mask, that helped me to solve GB calculations, but when PB calculations started the new error pops out.
The GB calculations are successful, but their is error in PB calculations and I am stuck to the error "PB Bomb: pb_fdfrc: unknown ipb" in my receptor output file _MMPBSA_receptor_pb.mdout.0 (attached).
Please suggest me what to do to solve this problem. For your information, I had tried the following suggestions:
http://archive.ambermd.org/201303/0550.html
http://archive.ambermd.org/201303/0550.html
http://archive.ambermd.org/201212/0028.html
http://archive.ambermd.org/201110/0485.html
my input file is as follows:
Input file for running PB and GB
&general
endframe=5000, verbose=1, keep_files=2, strip_mask=":WAT:SOD:CLA",
# entropy=1,
/
&gb
igb=2, saltcon=0.100
/
&pb
istrng=0.100
/
Please suggest me some way to solve this error
thanks in advance
regards
Abhi
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Received on Tue Dec 16 2014 - 20:00:02 PST
