From: Neelanjana Sengupta (senguptan_at_gmail.com)
Date: Sun Apr 22 2007 - 05:36:33 CDT
Hello NAMD folks,
For a dipeptide, I need to find the different energies as a function of the
dihedral angles (phi, psi). For this, I need to set the angles (through
application of restraints), and then run short minimization at each (phi,
psi) combination...
Can you please tell me how to how to run NAMD inside loops? Essentially, I
want to be able to achieve something like this:
for {phi = -180 to 180, incr by 20} {
for {psi = -180 to 180, incr by 20} {
specify restraint with (phi, psi)
run minimization
print output
}
}
Thanks and regards,
-- **************************************** Neelanjana Sengupta, PhD student Dept. of Chemistry Univ. of California-Irvine Irvine, CA 92697 USA Phone: 1-949-824 9921 email: sengupta_at_uci.edu ****************************************
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