On Fri, Mar 19, 2004, Ilyas Yildirim wrote:
> We got the AMBER 7 a couple of months ago to our group, and I read the
> document 0README which is under the resp directory. (Specifically
> /amber7/src/resp) It was described in Mr. Caldwell's email which is part
> of this 0README file.
Ouch. OK, it looks like this file is out-of-date and somewhat misleading.
My suggestion is that Amber users basically ignore the
$AMBERHOME/src/resp/0README file (in both amber7 and amber8). There are
several options to run RESP, in (my) recommended order:
1. Use the RED interface; there is a pointer on the Amber web site;
or
2. Use antechamber to create the required input files.
or
3. Follow the instructions in the above 0README file, but use HF, not MP2
for doing electrostatic potential fitting.
....good luck...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Fri Mar 19 2004 - 20:53:01 PST
