From: Masya Mix (masya.mix_at_gmail.com)
Date: Thu Apr 26 2007 - 14:23:13 CDT
Hello,
I want to calculate the free energy of conformation change of torsion angle
in DNA but I've confronted by difficulties with getting the value of free
energy.
Where can I find this value to be written? What way is being used for the
calculating of this free energy?
P.S. Below my script:
freeEnergy on
freeEnergyConfig {
urestraint {
dihe (DNAA, 414, O5') (DNAA, 414, C5') (DNAA, 414, C4') (DNAA,414, C3')
barr=20 ref=60
}
pmf {
task = grow
time = 300 ps
print = 1 ps
}
pmf {
task = stop
time = 300 ps
}
pmf {
task = fade
time = 300 ps
}
}
Maria
Graduat student
Kharkov National Univesity
Department of Biological and Medical physics
Email: *masya.mix_at_gmail.com*
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:44:36 CST