CHARMM Development Project
Posted By: akshay Linking Gamess-US with Charmm - 06/29/15 11:53 AM
Hello

I want to know that can Gamess-US be linked to Charmm, so as to perform QM/MM calculations.
Posted By: rmv Re: Linking Gamess-US with Charmm - 06/29/15 04:07 PM
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.
Posted By: eagle Re: Linking Gamess-US with Charmm - 07/10/15 02:52 PM
Prof. Milan have tested it, see http://ala.cmm.ki.si/gamess/
Posted By: Dawid Re: Linking Gamess-US with Charmm - 12/05/16 08:51 PM
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?
Posted By: rmv Re: Linking Gamess-US with Charmm - 12/05/16 09:46 PM
Apparently, only the gnu machine-type is supported, and em64t is not.
Posted By: prabhash Re: Linking Gamess-US with Charmm - 12/01/17 10:45 AM
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 .
Posted By: lennart Re: Linking Gamess-US with Charmm - 12/01/17 12:06 PM
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).
Posted By: prabhash Re: Linking Gamess-US with Charmm - 12/05/17 03:10 PM
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
Posted By: lennart Re: Linking Gamess-US with Charmm - 12/05/17 07:52 PM
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.
Posted By: rmv Re: Linking Gamess-US with Charmm - 12/05/17 09:52 PM
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.
Posted By: prabhash Re: Linking Gamess-US with Charmm - 12/13/17 08:56 AM
Hi,
Everyone
I have downloaded the current free version of charmm C42b1.I have GAMESS version September 30, 2017 R2 for 64 bit (x86_64 compatible) under Linux with gnu compilers ,and I want to interface between Gamess and charmm for QM/MM calculation.BUt I can't find any instruction to patch Gamess in charmm in Milan pages for C42b1. Anyone able to give me some valuable instruction for the above reason .I am waiting for this .

Thanking to all
Posted By: rmv Re: Linking Gamess-US with Charmm - 12/13/17 05:19 PM
I haven't built CHARMM with GAMESS myself. If I wanted to, I'd probably try what's in the 2014 note from Milan in gamess.doc and see if I can get that to work. If not, I'd try to contact Milan.
Posted By: prabhash Re: Linking Gamess-US with Charmm - 12/15/17 07:40 AM
hello Rick sir,
Have you got any solution ?
I have tried several times to path the Gamess with Charmm by the help of Milans's page ( Index of /gamess/20170420.1 ) which is available in the Milan's website with my above mentioned Gamess and charmm version .Step 1 & 2 has done been done successfully ,but I have got problem during the execution of "make" command .I think there may be problem in patches due to mismatches of Gamess and charmm .
Thanking You .
Posted By: prabhash Re: Linking Gamess-US with Charmm - 01/10/18 05:09 AM
I am too much curious to understand how to interface GAMESS(version name) with C42b1 QM/MM calculation ? If anyone has previous experience please suggest me .

Thanks
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