Hi,
I heated a protein starting from a good rst7 file using this input:
&cntrl
imin=0, irest=0, ntx=1,
ntpr=500, ntwx=500, nstlim=1000000,
dt=0.002, ntt=3, tempi=10,
temp0=300, tautp=2.0, ig=-1,
ntp=0, ntc=2, ntf=2, cut=999,
ntb=0, igb=2, tol=0.000001,
nrespa=1, saltcon=0.1, ntxo=1,
gamma_ln=5.0, ntwr=500, ioutfm=1,
nmropt=1, ntr=1, restraint_wt=40.0,
restraintmask='!:86,113,114,117,118,121,122,125,167,181,186-189,191,207,208,211,212,261,265,268,269,272,292,295,296,298',
/
&wt
TYPE='TEMP0', ISTEP1=1, ISTEP2=500000,
VALUE1=10.0, VALUE2=300.0,
/
&wt TYPE='END' /
The rst7 file that I get at the end is this (first lines):
default_name
5649 0.2000000E+04
29.1820225 30.7497409 -22.1838690************************************
************************************************************************
************************************************************************
************ 12.7407017************************************************
************************************************ 12.7410547************
************************************************************************
************************************ 94.9745896************ -33.0591310
************************************************************************
************************************************************************
3655.05540903568.3796548 -33.9095279************************************
************************************************************************
************************************************************************
************************************************************************
************5190.95423225142.85060162143.2519731************************
3232.4049918************************************************************
************************************************3535.02488733786.9319069
4008.1078513************************************************************
************************************************************************
What happened? Can somebody help me?
Thanks!
Elisa
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Received on Thu Aug 25 2016 - 02:30:02 PDT
