Dear Shomesankar Bhunia,
See
http://q4md-forcefieldtools.org/RED/documentation.php
Manuals available for R.E.D. III.x:
- Using the R.E.D.-III.3 tools
- Using the R.E.D.-III.4 tools
- Using the R.E.D.-III.5 tools & history file
- Using R.E.D.-III.x on Mac OS
- Using R.E.D.-III.x on Windows OS
Below are examples of .cshrc file for csh/tcsh.
to be updated using: cd && source .cshrc
RESP, Gaussian, GAMESS and Firefly programs are installed in /usr/local
-------- resp + gaussian 09 ----------
# QM scratch
setenv GAUSS_SCRDIR /tmp
setenv g09root /usr/local
source $g09root/g09/bsd/g09.login
# using the standalone RESP version at
http://q4md-forcefieldtools.org/RED/resp/
set path = ($path /usr/local/resp-2.2)
# using the RESP version from AmberTools
# set path = ($path $AMBERHOME/bin)
--------------------------------------
-------- resp + gamess --------------
# you might update LD_LIBRARY_PATH to find required libraries
# GAMESS_SCRDIR is defined in the /usr/local/gamess/rungms script
set path = ($path /usr/local/resp-2.2 /usr/local/gamess)
--------------------------------------
-------- resp + firefly/pc-gamess ----
# you might update LD_LIBRARY_PATH to find required libraries
setenv PCGAMESS_SCRDIR /tmp
set path = ($path /usr/local/resp-2.2 /usr/local/firefly
/user/local/openmpi32/bin)
--------------------------------------
regards, Francois
> Thanks again, but i am not getting anything when i type "which resp". Can
> you please hint me what necessary things i have to do so that i can
> interface GAMESS and RESP with REDIII.5, that will be very helpful.
>
> On Fri, Aug 31, 2012 at 12:51 AM, Jason Swails <jason.swails.gmail.com>wrote:
>
>> Because AMBERHOME/bin may not be in your PATH. Do you find the command
>> when you type "which resp"?
>>
>>
>> On Thu, Aug 30, 2012 at 3:04 PM, shomesankar bhunia <
>> rightclickatrighttime.gmail.com> wrote:
>>
>> > Thanks jason for your help.As gaussian is not free, i will try
>> GAMESS,but i
>> > have already installed amber tools in my system than why it is displaying
>> > RESP not found? Thanks in advance.
>> >
>> > On Thu, Aug 30, 2012 at 2:55 PM, Jason Swails <jason.swails.gmail.com
>> > >wrote:
>> >
>> > > On Thu, Aug 30, 2012 at 2:49 PM, shomesankar bhunia <
>> > > rightclickatrighttime.gmail.com> wrote:
>> > > >
>> > > > * Software checking *
>> > > > Gaussian [ NOT FOUND ]
>> > > >
>> > >
>> > > You need to install Gaussian, or use one of the alternative programs.
>> > >
>> > >
>> > > > resp [ NOT FOUND ]
>> > > >
>> > >
>> > > You also need to install resp (which you can do by installing
>> > AmberTools).
>> > >
>> > > The error messages in this case point out what the problem is, so don't
>> > be
>> > > afraid to try stuff out.
>> > >
>> > > HTH,
>> > > Jason
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Received on Thu Aug 30 2012 - 23:30:02 PDT
