Re: [AMBER] MMPBSA-ERROR for firstmolecule-dna

From: Abhishek TYAGI <atyagiaa.connect.ust.hk>
Date: Wed, 17 Dec 2014 03:56:30 +0000

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
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