AMBER Archive (2009)

Subject: [AMBER] RDC import from PALES

From: Thomas Pochapsky (pochapsk_at_brandeis.edu)
Date: Tue Aug 18 2009 - 09:33:42 CDT

Hi,
We used PALES (a descendant of the Bax SSIA program) to generate
preliminary alignment tensor components for our experimental NH
RDCs. We used an AMBER 9-generated PDB file as input for PALES, but
it required fairly extensive editing, and now we need to generate the
RST. files for use in Sander simulations. My questions are twofold:

Is there a script for generating the RDC .RST file without building
it by hand?
If not, what is the easiest way to determine atom numbers that are
consistent with our original .top and .crd files for use in the RST
file?

Thanks,
Tom Pochapsky

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