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#36313 - 04/20/17 08:04 AM Free CHARMM
rossi Offline
Forum Member

Registered: 03/31/05
Posts: 48
Loc: New York City
Good Morning CHARMM Administrators.

Would it be possible to affix the CHARMM version along with the ability to download a free version of CHARMM?

For example, I downloaded a free version of CHARMM about a year ago, and I would like to upgrade if that is possible.

I know that newer versions of CHARMM are available every year or so, and I would like to take advantage of a newer version.

Can you please state the policy of upgrades with respect to the free version of CHARMM?

Thanks so much for your help with this.

Kind regards,

Angelo

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#36316 - 04/20/17 05:35 PM Re: Free CHARMM [Re: rossi]
rmv Online   content

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Registered: 09/17/03
Posts: 8097
Loc: 39 03 48 N, 77 06 54 W
Distribution and licensing is managed by Harvard, so you'll probably have to contact them directly at charmm_development_project@tammy.harvard.edu

The latest release is c41b2.
_________________________
Rick Venable
computational chemist


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#36317 - 04/20/17 05:47 PM Re: Free CHARMM [Re: rossi]
lennart Online   content

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Registered: 09/25/03
Posts: 4622
Loc: ~ 59N, 15E
You can always download the most recent version of free CHARMM here:
http://charmm.chemistry.harvard.edu/charmm_lite.php
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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#36318 - 04/21/17 07:43 AM Re: Free CHARMM [Re: rossi]
rossi Offline
Forum Member

Registered: 03/31/05
Posts: 48
Loc: New York City
Thanks.

Maybe, if I took the time to look at the web page listed above, I would have seen that it is the latest version, AND that is what is offered, AND the release version is given.

By-the-way, I got the CHARMM <---> Gaussian interface running for the latest release of CHARMM. I ran it on a transition metal complex, QM--> Fe(BPY)_3 2+ (Fe, tzvp, ligands: 6-31g*) + MM--> 557 H2O molecules + ions for neutralization with RHDO) on one node with 24 cores. I have a job pending for 2 nodes/48 cores. The G09 input has the line %NProcShared=24 (i.e. one node). I am hoping the two nodes will work on the CHARMM (MM) component.

I can supply the fixes, if you want.

Thanks again,

Angelo

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