Re: [AMBER] problem for MMPBSA.py in AmberTools12

From: zhenquan hu <zhenquanhu.yahoo.com.cn>
Date: Mon, 6 Aug 2012 14:48:40 +0800 (CST)

#===================================================

_MMPBSA_complex_pb.mdout.0

#===================================================
Reading parm file (com.top)
title:
default_name
        mm_options:  e_debug=3
        mm_options:  ipb=2
        mm_options:  inp=2
        mm_options:  epsin=1.000000
        mm_options:  epsout=80.000000
        mm_options:  smoothopt=1
        mm_options:  istrng=150.000000
        mm_options:  radiopt=1
        mm_options:  dprob=1.400000
        mm_options:  iprob=2.000000
        mm_options:  npbopt=0
        mm_options:  solvopt=1
        mm_options:  accept=0.001000
        mm_options:  maxitn=1000
        mm_options:  fillratio=4.000000
        mm_options:  space=0.500000
        mm_options:  nfocus=2
        mm_options:  fscale=8
        mm_options:  bcopt=5
        mm_options:  eneopt=2
        mm_options:  cutnb=0.000000
        mm_options:  sprob=0.557000
        mm_options:  cavity_surften=0.037800
        mm_options:  cavity_offset=-0.569200
Processing ASCII trajectory (_MMPBSA_complex.mdcrd.0)

Processing frame 1
      iter    Total       bad      vdW     elect   nonpolar       EPB      frms
               eff.c(2660) enb14 -->  1170.808
               eff.c(2661) eel14 --> 10610.200
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Received on Mon Aug 06 2012 - 00:00:02 PDT
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