Dear Shomesankar Bhunian,
- For installing the R.E.D. tools under linux:
See
http://q4md-forcefieldtools.org/RED/RED-II.pdf
- To change the shell of your account see 'chsh' at:
http://linux.die.net/man/1/chsh
or edit /etc/passwd using vi, gedit...
You search a line that starts by your login such as:
fyd:x:500:500:fyd:/home/fyd:/bin/tcsh
^^^^
to be modified: bash -> tcsh
- then you logout and re-login in your account
- then you do: echo $SHELL
echo $PATH
- more $HOME/.cshrc
what do you get?
regards, Francois
> I have gone through the manuals provided at the sites mentioned by you "
> http://q4md-forcefieldtools.org/RED/documentation.php" but only examples
> are provided in these tutorials. Please help me out in setting the path .
> You have mentioned about a *.cshrc file but how to create this cshrc file
> and what should be its location. I am creating a .cshrc file with
> set path = ($path /usr/local/resp-2.2 /usr/local/gamess)
> and i am placing it in the working directory. I am working on a csh shell
> and before that i am running the cshrc file in the terminal by
> ./filename.cshrc. But that is not helping me out.Please help.
>
> a very good documentation has been provided for Mac OS at
> http://q4md-forcefieldtools.org/RED/RED-III.x-Mac.pdf but for linux to the
> best of my knowledge, there is no such tutorial to configure RED.Thanks in
> advance.
>
> On Sat, Sep 1, 2012 at 1:16 AM, FyD <fyd.q4md-forcefieldtools.org> wrote:
>
>> Hi,
>>
>> > problem again,i have my gamess installed in
>> > home/administrator not in usr /local so when i am setting path through
>> > home/administrator i am getting the same problem. when i am trying to
>> > install it in usr/local permission is denied. can u help me out plz. i
>> will
>> > be thankful if u plz tell me how to update LD_LIBRARY_PATH to find
>> > required library. hope u help me. thanks in advance.
>>
>> installing in /usr/local is general and allows sharing the
>> installation among users.
>>
>> you can also install gamess in your home directory; update the .cshrc
>> file accordingly if you use csh/tcsh or the .bashrc file if you use
>> bash.
>>
>> regards, Francois
>>
>> PS
>> a google search of LD_LIBRARY_PATH leads to:
>> http://tldp.org/HOWTO/Program-Library-HOWTO/shared-libraries.html
>>
>> http://www.wiredrevolution.com/system-administration/how-to-correctly-use-ld_library_path
>>
>>
>> > On Fri, Aug 31, 2012 at 11:43 AM, shomesankar bhunia <
>> > rightclickatrighttime.gmail.com> wrote:
>> >
>> >> Thank you very much for the support. Now i have to do my job.have a nice
>> >> time.
>> >>
>> >>
>> >> On Fri, Aug 31, 2012 at 2:06 AM, FyD <fyd.q4md-forcefieldtools.org>
>> wrote:
>> >>
>> >>> 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 Mon Sep 03 2012 - 23:00:02 PDT
