mcce version installed via conda

[mbatgh]

Hi,

I successfully installed mcce using conda as suggested here: https://gunnerlab.github.io/Stable-MCCE/quick/ which gives me mcce version 1.1.0 (at least it tells me so when I run the command with the --version flag)

Now there is a paper from 2009 called "MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling".

also on https://sites.google.com/site/mccewiki it says: "Current development focuses are on the following 4 aspects: Integrating the new version of DelPhi into MCCE 3.5..."

and on https://github.com/GunnerLab there is a repository called: Zoom-Link-for-meeting-MCCE4

so it looks as if there were a number of versions around (at least 1, 2, 3, and 4) and conda installation leaves me with the seemingly oldest version There is also a repository called Develop-MCCE, but here the last update appears to be four years old, and documentation is rather sparse.

Is there a way to obtain a newer/the most recent version?

thanks! Michael

[newbooks]

The most recent public version is Stable-MCCE compiled from source. The compiling procedure is here: https://mccewiki.levich.net/books/install-mcce/page/download-and-install-mcce

A newer MCCE version is under development with additional interfaces to APBS and NextGenPB (the main developer is visiting Marilyn's lab this summer).

On Tue, Jun 11, 2024 at 6:41 AM Michael Brunsteiner < @.***> wrote:

Hi,

I successfully installed mcce using conda as suggested here: https://gunnerlab.github.io/Stable-MCCE/quick/ which gives me mcce version 1.1.0 (at least it tells me so when I run the command with the --version flag)

Now there is a paper from 2009 called "MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling".

also on https://sites.google.com/site/mccewiki it says: "Current development focuses are on the following 4 aspects: Integrating the new version of DelPhi into MCCE 3.5..."

and on https://github.com/GunnerLab there is a repository called: Zoom-Link-for-meeting-MCCE4

so it looks as if there were a number of versions around (at least 1, 2, 3, and 4) and conda installation leaves me with the seemingly oldest version There is also a repository called Develop-MCCE, but here the last update appears to be four years old, and documentation is rather sparse.

Is there a way to obtain a newer/the most recent version?

thanks! Michael

— Reply to this email directly, view it on GitHub https://github.com/GunnerLab/Stable-MCCE/issues/300, or unsubscribe https://github.com/notifications/unsubscribe-auth/ACPRCWSC3BQER66NS7RS723ZG3H4FAVCNFSM6AAAAABJEB2KYWVHI2DSMVQWIX3LMV43ASLTON2WKOZSGM2DMMBYGAYTINI . You are receiving this because you are subscribed to this thread.Message ID: @.***>

[newbooks]

Thanks for letting us know. I closed Zoom-Link-for-meeting-MCCE4 repository. I believe it was created by accident.

On Tue, Jun 11, 2024 at 6:41 AM Michael Brunsteiner < @.***> wrote:

Hi,

I successfully installed mcce using conda as suggested here: https://gunnerlab.github.io/Stable-MCCE/quick/ which gives me mcce version 1.1.0 (at least it tells me so when I run the command with the --version flag)

Now there is a paper from 2009 called "MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling".

also on https://sites.google.com/site/mccewiki it says: "Current development focuses are on the following 4 aspects: Integrating the new version of DelPhi into MCCE 3.5..."

and on https://github.com/GunnerLab there is a repository called: Zoom-Link-for-meeting-MCCE4

so it looks as if there were a number of versions around (at least 1, 2, 3, and 4) and conda installation leaves me with the seemingly oldest version There is also a repository called Develop-MCCE, but here the last update appears to be four years old, and documentation is rather sparse.

Is there a way to obtain a newer/the most recent version?

thanks! Michael

— Reply to this email directly, view it on GitHub https://github.com/GunnerLab/Stable-MCCE/issues/300, or unsubscribe https://github.com/notifications/unsubscribe-auth/ACPRCWSC3BQER66NS7RS723ZG3H4FAVCNFSM6AAAAABJEB2KYWVHI2DSMVQWIX3LMV43ASLTON2WKOZSGM2DMMBYGAYTINI . You are receiving this because you are subscribed to this thread.Message ID: @.***>

[mbatgh]

thanks for the link to the compilation instructions, that looks useful! I assume what I get compiling the source from Stable-MCCE is version 2, correct? Is there anywhere something like "release notes" with some details about which algorithms and features are available in this current version?

[newbooks]

Yes, same algorithm as MCCE2, with more tools for analysis and some bug fixes. The version under development will have regular release time and notes. We shifted focus to the new version which will add new parameters, alternative PBE solvers, and new algorithms. At this moment I can't say the exact beta release date, but it is reasonable to expect within the end of this year.

On Tue, Jun 11, 2024 at 8:19 AM Michael Brunsteiner < @.***> wrote:

thanks for the link to the compilation instructions, that looks useful! I assume what I get compiling the source from Stable-MCCE is version 2, correct? Is there anywhere something like "release notes" with some details about which algorithms and features are available in this current version?

— Reply to this email directly, view it on GitHub https://github.com/GunnerLab/Stable-MCCE/issues/300#issuecomment-2160619118, or unsubscribe https://github.com/notifications/unsubscribe-auth/ACPRCWV3BN4TMUCDQBNPLGLZG3TN5AVCNFSM6AAAAABJEB2KYWVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCNRQGYYTSMJRHA . You are receiving this because you commented.Message ID: @.***>