Dear all,
I am trying to run the Nudged Elastic Band Approach tutorial* *with amber10.
In amber10 manual it is giving that their no separate sander.pimd.MPI for
amber10 and one has to use sander.LES.MPI
i tried to run the tutorial test case with following modified input file for
amber10
Alanine NEB initial MD with small K
&cntrl
ipimd = 1, irest = 0,
ntc=1, ntf=1,
ntpr=50, ntwx=500,
ntb = 0, cut = 999.0, rgbmax=999.0,
igb = 1, saltcon=0.2,
nstlim = 40000, nscm= 0,
dt = 0.0005,
ntt = 3, gamma_ln=1000.0,
tempi=0, temp0=300,
skmin = 10,skmax = 10,
nmropt=1
/
&wt type='TEMP0', istep1=0,istep2=35000,
value1=0.0, value2=300.0
/
&wt type='END'
/
but in my output file i am not getting
NEB replicate breakdone of energies.
Please provide suggestion where i am going wrong
regards
vinod
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Received on Mon Apr 19 2010 - 02:30:07 PDT
