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Linking Gamess-US with Charmm
#35104 06/29/15 11:53 AM
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akshay Offline 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.

Re: Linking Gamess-US with Charmm
akshay #35108 06/29/15 04:07 PM
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rmv Online Content
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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

Re: Linking Gamess-US with Charmm
akshay #35126 07/10/15 02:52 PM
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Prof. Milan have tested it, see http://ala.cmm.ki.si/gamess/

Re: Linking Gamess-US with Charmm
akshay #36060 12/05/16 08:51 PM
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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?

Re: Linking Gamess-US with Charmm
akshay #36063 12/05/16 09:46 PM
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Apparently, only the gnu machine-type is supported, and em64t is not.


Rick Venable
computational chemist

Re: Linking Gamess-US with Charmm
akshay #36687 12/01/17 10:45 AM
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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 .

Re: Linking Gamess-US with Charmm
akshay #36688 12/01/17 12:06 PM
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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
Re: Linking Gamess-US with Charmm
akshay #36693 12/05/17 03:10 PM
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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

Re: Linking Gamess-US with Charmm
akshay #36696 12/05/17 07:52 PM
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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
Re: Linking Gamess-US with Charmm
akshay #36699 12/05/17 09:52 PM
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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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