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Joined: Jan 2015
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OP
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Hello
I want to know that can Gamess-US be linked to Charmm, so as to perform QM/MM calculations.
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Joined: Sep 2003
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It is possible in principle; it used to work, but I'm not sure if anyone has built and tested the combination since CHARMM was converted to Fortran95 a couple years ago.
Rick Venable
computational chemist
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Joined: Oct 2008
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Prof. Milan have tested it, see http://ala.cmm.ki.si/gamess/
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Joined: Dec 2016
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Hi,
let me restart that topic with a question of how to compile
charmm Free Version 41b1 with Gamess-US? After executing
./install.com em64t M Q
I get a message ending with
.
.
.
vibran.mk replaced
zerom.mk replaced
install.com> Directory /home/addiw17/charmm/charmm-gamess/build/em64t_M does not exist.
Creating /home/addiw17/charmm/charmm-gamess/build/em64t_M ...
This machine does not support GAMESS
It's strange, because the $GAMESS_DIR variable exists and
I have Gamess US installed in my system and it works fine. What should I do then?
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Joined: Sep 2003
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Apparently, only the gnu machine-type is supported, and em64t is not.
Rick Venable
computational chemist
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Joined: Aug 2017
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hello,
can I use (CHARMM) - Developmental Version 34b1 August 15, 2007 with Gamess -US for QM/MM molecular dynamics simulations in Enzyme system ?If yes ,then what I have to do ?
Lastly I want to know which Gamees-US version is suitable for (CHARMM) - Developmental Version 34b1 August 15, 2007 for QM/MM method .
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Joined: Sep 2003
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First of all, upgrade to the most recent version of CHARMM here: http://charmm.chemistry.harvard.edu/charmm_lite.php (it is freely available for download).
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
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Joined: Aug 2017
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Hi ,
Lennart Nilsson
I have downloaded the freely available version of charmm from the above mention website .Then what I have to do ?
Actually, I want to know how to install the above chamm ? Please mention machine-type supported .
Again mention the GAMESS-US version compatible with the freely available charmm for QM/MM calculation.
Thanks in advance
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Joined: Sep 2003
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The command install.com without any arguments will list availaible machine-types and other options.
For CHARMM, if you are using the Intel compiler suite you should use machine-type em64t, otherwise try gnu.
I do not use GAMESS-US, so cannot advice about that.
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
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Joined: Sep 2003
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There are some hints in the gamess.doc file for building a custom executable which combines CHARMM and GAMESS. Some editing of the GAMESS source code files seems to be required.
Rick Venable
computational chemist
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