[AMBER] RESP charge fitting

From: CHAMI F. <fatima.chami.durham.ac.uk>
Date: Thu, 3 Sep 2015 18:10:49 +0000

Dear all,

I am looking into the example for RESP Charge fitting for bis-napthy, I would like to know how the bis_1.in
and bis_2.in were generated ...

it is very tedious for a multiconformational charge fitting to generate as many input files --
any tools out there

Many thanks
Fatima

/usr/local/amber14/AmberTools/examples/resp_charge_fit/bis-napthyl
bis_1_calc.esp bis_1.in bis_1.pch bis_2.in bis_2.pch Run.resp
bis_1.chg bis_1.out bis_2.chg bis_2.out bis_esp.dat

____
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Sep 03 2015 - 11:30:03 PDT
Custom Search