struanr

Hello, Thank-you again for getting in touch about the issues you are having with MESMER. I have reviewed the input that you sent and have found out why you are seeing such different behaviour for these two input decks. The problem is that when calculating the populations MESMER needs to know where the initial population is located. This can be explicitly specified but in the absence of this specification MESMER attempts to make progress by either putting all the population in the first source term...

Hello, Firstly, sincere apologies for taking so long to respond to your message! We do appreciate all feedback. I have examined the images that you sent but, while I agree there is an issue, it is hard for me to progress with finding a fix. I wonder if you might include the two input files associated with these calculations. With regards, Struan

Hello again, A minor correction to the link I gave it should be: https://mesmer-kinetics.github.io/mxg/ Sorry for any confusion. Regards, Struan

Hello, Firstly, sincere apologies for my very slow response. Regarding website https://www.mesmergui.cn/. I will try to find out what has happened to this site. In the meantime, you might try this website: https://mesmer-kinetics.github.io/mxg/dist/0.15 Regarding the acetyl example, and the lack of information on “me:deltaEDown” this will be set by MESMER to a default value and will appear in the output. For an example of this value being set please see the i-propyl example in the examples folder....

Hello, Apologies for my slow response. “In my system, I am modeling the association of reactants to a pre-reactive complex. I obtained temperature-dependent high-pressure-limit rate constants from POLYRATE (CVT/SCT calculations) and attempted to parameterize these rates in MESMER using the ILT formalism.” I am not sure I understand what you are doing, I think you mean that you have canonical rate coefficients from POLYRATE and wish to invert these to get microcanonical rate coefficients. “When fitting...

Hi Stella, Firstly, sincere apologies for my tardy response. Regarding your points: 1) Since you have an association reaction I would recommend ILT. There are variants of RRKM that can be used with barrierless reactions, such as FTST, but they typically require a lot more information about the potential energy surface. 2) I am always wary about negative activation energies. I know some authors are happy to cite them but when it comes to ILT such numbers can mean that you end up with negative or undefined...

Dear Stella, Thank-you for your reply and sorry for my slow response. It is good to read that you have been able to make progress. I did post a question on the OpenBabel discussion forum but have not yet received a response and suspect that this board is not being monitored. I will try to contact the team directly and let you know if I hear anything. With regards, Struan On Fri, 28 Nov 2025 at 05:42, Stella Lee stellal@users.sourceforge.net wrote: Hi Struan, Thank you for your reply, and my apologies...

Hi Stella, Thanks for getting in touch. I have downloaded OpenBabel 2.4.1 and run it as described in the MESMER notes and observed the same error as you did. I also observed that an output file was produced and that it gave a sensible rendering of the reaction scheme in FireFox. This file would almost certainly require some further adjustment to work properly but I think it has most of the data requried. In short I think that OpenBabel 2.4.1. is largely working but I agree the error message is a...