Re: [AMBER] About RESP fitting

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Sun, 06 Nov 2011 12:02:32 +0100

Dear gunajyoti das,

>
> $AMBERHOME/exe/resp -o -i resp.in -o resp.out -e esp.out
>

An updated version of the RESP manual is available .
http://q4md-forcefieldtools.org/RED/resp/

See http://q4md-forcefieldtools.org/RED/resp/#intro

The commands for RESP charge derivation are available in the R.E.D.
source code ($NM is the molecule number) .
http://q4md-forcefieldtools.org/RED/ :

resp -O -i input1_m$NM -e espot_m$NM -o output1_m$NM -p punch1_m$NM -q
qout_m$NM -t qout1_m$NM -w qwts_m$NM -s esout_m$NM

resp -O -i input2_m$NM -e espot_m$NM -o output2_m$NM -p punch2_m$NM -q
qout1_m$NM -t qout2_m$NM -w qwts_m$NM -s esout

regards, Francois



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Received on Sun Nov 06 2011 - 03:30:03 PST