RMG-Java

RMG-Java copied to clipboard

Restart writing/reading is broken

1

Commit 1157b9394e82216d18514b8840f58df1eefb1c0f merged in the 'seedmech2' branch which slightly broke restart. The problem is mostly with PLOG formatted rates. I think the most pertinant commits were 12c6af1151020df48bd4b1ef14d7b966b38ec8df ba70d26161265d28f02837d01083b6028dc357f0

rwest

Reversibility of reactions

4

During the network generation RMG throws a lot of warnings stating that some rate coefficients could not be found for the substitution reaction family (R° + XSL -> XSR +...

agvandeputte

Connie has made some suggestions and queries in a copy of the minimal example log file. See them at https://github.com/connie/RMG-minimal/commit/a97b7f0db444600db29f52a4d61467aec4c9a471 Shamel points out that the pdepRME and RME (reaction model...

rwest

Comments on RMG GUI and installation

2

RMG Manual: -lines go out of margins in pdf -installation instructions not clear for each installer Condition.txt file: - not clear what can be clearly omitted (i.e. InChIGeneration is omitted...

connie

RMG Linux installation problem

10

I am having problems installing RMG on my Ubuntu 64-bit PC. I followed the guidelies in the manual "3.3 Compiling RMG from source" First installed: Java, Dassl, g95, Apache ant...

stijnvranckx

Fame error: Acces violation problem?

2

I am running RMG for a condition file which I used back in October at MIT. Back then, RMg continiued the mechansim generation untill it went ot of memory. Now...

stijnvranckx

In different runs, RMG may choose different dihedral atoms (i.e. atoms connected to the rotor atoms) for the rotor scans. This will lead to slightly different rotor scan potentials (and...

gmagoon

dasslAUTO runs differently on monch versus Windows.

10

Hola! I ran dasslAUTO on a SolverInput.dat file that I was interested in, both on monch and on my Windows laptop machine. However, they integrated to different times -- monch...

jdmo

Incorrect symmetry number for C6H10 species

1

RMG calculates a symmetry number of 8 for a species where the symmetry number should be calculated to be 2. The species and debugging lines showing contributions to the symmetry...

gmagoon

Option to specify Reaction Library already contains pressure dependence

1

Rates from Seed Mechanisms are assumed to include all pressure dependent effects and reactions from them are not fed to Fame. Rates from Kinetics Libraries are assumed to be high-pressure...

rwest