Hi All,
I am trying to calculate the solvent accessible surface area of residues
for an AMBER trajectory.
I have looked into other posts regarding the same but I am unable to
completely grasp on how can I do this
I have the following input files:
frames_dry.mdcrd (500 frames, waters have been stripped)
frames_dry.prmtop
and input file sasa.in
&cntrl
imin=5,
gbsa=1,
surften=1,
&end
can you please help me on how to
a) modify this input file so as to I get SASA for each residue for the
entire trajectory
b) what exactly shall be the command I run to execute sasa.in
Thanks much!
Po
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Received on Tue Nov 08 2011 - 21:30:03 PST
