Dear all
I have run MD-heating step for a drug-protein complex system (0-300 k), but at the end of run, the drug has moved substantially. In order to verify the results, I have re-run the heating in stages. The six stage inputs are as follows:
Heat 1:
Explicit solvent initial heating mdin
&cntrl
imin=0, irest=0, ntx=1,
ntpr=1000, ntwx=1000, nstlim=200000,
dt=0.002, ntt=3, gamma_ln=5.0, ig=-1,
ntc=2, ntf=2, cut=8, ntb=1,
iwrap=1, ioutfm=1, nmropt=1,
tempi = 0.0, temp0 = 50.0
/
&wt
TYPE='TEMP0', ISTEP1=0, ISTEP2=150000,
VALUE1=10.0, VALUE2=50.0,
/
&wt TYPE='END' /
Heat 2
Explicit solvent initial heating mdin
&cntrl
imin=0, irest=0, ntx=1,
ntpr=1000, ntwx=1000, nstlim=200000,
dt=0.002, ntt=3, gamma_ln=5.0, ig=-1,
ntc=2, ntf=2, cut=8, ntb=1,
iwrap=1, ioutfm=1, nmropt=1,
tempi = 50.0, temp0 = 100.0
/
&wt
TYPE='TEMP0', ISTEP1=0, ISTEP2=150000,
VALUE1=60.0, VALUE2=100.0,
/
&wt TYPE='END' /
Heat 3
Explicit solvent initial heating mdin
&cntrl
imin=0, irest=0, ntx=1,
ntpr=1000, ntwx=1000, nstlim=200000,
dt=0.002, ntt=3, gamma_ln=5.0, ig=-1,
ntc=2, ntf=2, cut=8, ntb=1,
iwrap=1, ioutfm=1, nmropt=1,
tempi = 100.0, temp0 = 150.0
/
&wt
TYPE='TEMP0', ISTEP1=0, ISTEP2=150000,
VALUE1=110.0, VALUE2=150.0,
/
&wt TYPE='END' /
Heat 4
Explicit solvent initial heating mdin
&cntrl
imin=0, irest=0, ntx=1,
ntpr=1000, ntwx=1000, nstlim=200000,
dt=0.002, ntt=3, gamma_ln=5.0, ig=-1,
ntc=2, ntf=2, cut=8, ntb=1,
iwrap=1, ioutfm=1, nmropt=1,
tempi = 150.0, temp0 = 200.0
/
&wt
TYPE='TEMP0', ISTEP1=0, ISTEP2=150000,
VALUE1=160.0, VALUE2=200.0,
/
&wt TYPE='END' /
Heat 5
Explicit solvent initial heating mdin
&cntrl
imin=0, irest=0, ntx=1,
ntpr=1000, ntwx=1000, nstlim=200000,
dt=0.002, ntt=3, gamma_ln=5.0, ig=-1,
ntc=2, ntf=2, cut=8, ntb=1,
iwrap=1, ioutfm=1, nmropt=1,
tempi = 200.0, temp0 = 250.0
/
&wt
TYPE='TEMP0', ISTEP1=0, ISTEP2=150000,
VALUE1=210.0, VALUE2=250.0,
/
&wt TYPE='END' /
Heat 6
Explicit solvent initial heating mdin
&cntrl
imin=0, irest=0, ntx=1,
ntpr=1000, ntwx=1000, nstlim=200000,
dt=0.002, ntt=3, gamma_ln=5.0, ig=-1,
ntc=2, ntf=2, cut=8, ntb=1,
iwrap=1, ioutfm=1, nmropt=1,
tempi = 250.0, temp0 = 300.0
/
&wt
TYPE='TEMP0', ISTEP1=0, ISTEP2=150000,
VALUE1=260.0, VALUE2=300.0,
/
&wt TYPE='END' /
By the end of sixth stage the temperature graph was plotted and it shows fluctuations (please find the attached copy of the plot) I wish to know whether the output is fine and the heating went through normally. I would like to point that when we run heating in a single stage from 0 to 300 K these fluctuations were not observed.
Any suggestions are welcome.
Regards
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Received on Mon Oct 12 2015 - 22:30:03 PDT
