Hi All:
After conducting initial 20 PS (protein restrained 5
kcal/mol.A2) constant volume equilibration for target temperature of
310K, I switched to 200 PS constant pressure (unrestrained - whole
system) with pres0 = 1.0. Below are the details. When I checked the
output, temperature and density looks reasonable but I am not sure
about the pressure values as values fluctuate continuously. I have
posted the selected values. Please let me know if I should post those
values in detail. What should I do now? I am not sure what have I done
wrong. Please help.
THX
Deepa
Input File
Stage 2 - Complete System Equilibration/Heating - 200ps MD
&cntrl imin = 0,
irest = 1,
ntx = 7,
ntb = 2,
pres0 = 1.0,
ntp = 1,
taup = 2.0
cut = 10,
ntr = 0,
ntc = 2,
ntf = 2,
tempi = 310.0
temp0 = 310.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 100000,
dt = 0.002,
ntpr = 100, ntwx = 100, ntwr = 1000,
/
summary_avg.PRES summary_rms.PRES
220.000 -29.9 220.000 201.4
summary_avg.VOLUME summary_rms.VOLUME
220.000 301709.6243 220.000 4746.6871
summary_avg.DENSITY summary_rms.DENSITY
220.000 1.0059 220.000 0.0145
summary_avg.TEMP summary_rms.TEMP
220.000 310.01 220.000 1.78
Selected Pressure Values
216.000 -218.9
216.200 102.1
216.400 2.4
216.600 -168.3
216.800 -234.5
217.000 -310.6
217.200 -94.9
217.400 50.2
217.600 -232.0
217.800 -117.7
218.000 -205.4
218.200 -94.3
218.400 129.0
218.600 219.0
218.800 -271.1
219.000 45.4
219.200 47.9
219.400 65.4
219.600 -75.4
219.800 -121.2
220.000 193.0
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Received on Fri Apr 18 2008 - 21:19:21 PDT
