Dear All,
I am trying to calculate the PMF for a system, with the four domains:
Domain 1 to domain 4.
Domain1---Domain2
|
Domain4---Domain3
I tried to define the in file as follows (with the center of mass defined
for each domain):
&wt type='DUMPFREQ', istep1=10 /
&wt type='END' /
DISANG=xxx.RST
DUMPAVE=xxx_vs_t.10
=====xxx.RST to study the Gibbs free energy vs different dihedral angle of
different domains======
# Dihedral restrainst
&rst iatms(1)=1/33, iatms(2)=34/64, iatms(3)=65/94, iatms(4)=95/126,
iatms(5)=127/177, iatms=1,2,3,4, r1=0., r2=90., r3=180., r4=360., rk2 = 30.,
rk3= 30.0, /
=====xxx.RST to study the Gibbs free energy vs different distance of domain
1 and 2========
# Distance restrainst
&rst iatms(1)=1/33, iatms(2)=34/64, iatms=1,2, r1=0., r2=2., r3=5., r4=10.,
rk2 = 30., rk3= 30.0, /
=============================================================================
It is the right way to define the RST and in files for the PMF calculations?
Did I miss a lot of things here, as I cannot get the xxx_vs_t.10 files
after submit the jobs?
Best regards and many thanks!
Cat.
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Received on Wed May 09 2007 - 06:07:24 PDT
