[AMBER] about amoeba

From: m13654940810 <m13654940810.163.com>
Date: Tue, 30 Sep 2014 16:04:40 +0800

Hello,

I run simulation with amoeba force field using pmemd.amoeba.MPI,and there is a error "Too many diple_dipole interactions for allocated".

input file:
Title ...
 &cntrl
  irest=0,
  nstlim=100000,
  ntpr=100, ntwr=100,ntave=100,
  nscm=500,ntwx=500,
  dt=0.001, vlimit=10.0,
  cut=10.,imin=0,
  ntt=1, temp0=298.0,tempi=298.0,tautp=0.5,
  ntb=2, ntp=1, pres0=1.0, taup=1.0,iamoeba=1
 /
 &ewald
  nfft1=50,nfft2=54,nfft3=64,
  skinnb=2,nbtell=0,order=5,ew_coeff=0.36,
 /
 &amoeba
  do_induced=1,do_recip=1,do_direct=1,do_adjust=1,
  do_amoeba_nonbond=1,do_amoeba_valence=1,beeman_integrator=1,
  do_bond=1,do_ureyb=1,do_reg_angle=1,do_trig_angle=1,
  do_opbend=1,do_torsion=1,do_str_torsion=1,do_pi_torsion=1,do_strbend=1,
  do_torsion_torsion=1,
  do_vdw=1,do_vdw_longrange=1,do_vdw_taper=1,
  do_self=1,dipole_scf_tol = 0.01,dipole_scf_iter_max=30,
  sor_coefficient=0.7,ee_damped_cut=4.5,ee_dsum_cut=6.8,
/


What's the reason?

Thank you for your help.

Guowei

2014-09-30


m13654940810
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Received on Tue Sep 30 2014 - 01:30:02 PDT
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