I deal with VALBOND. Is there anything comparable in quality?
I can not answer for how much comparable are the following ones, let alone "universal" nature. Here are a few of force fields used for transition metal containing systems:
Momec (http://momec.aci.uni-heidelberg.de/mediawiki/index.php?title=Main_Page)
Reaxff (parameters for reactions involving transition metals)
I'm interested in the possibility of reproducing thermodynamic properties within 5%.
07 August 2018 9,310 3 View
What do you think about SwissParam, MolMeccano, GAAMP?
08 September 2017 4,968 5 View
07 August 2015 6,942 3 View
Sometimes people justify the imposition of restrictions on the length of the bonds the fact that in such way simulates a quantum mechanical effect of "freezing" of high-frequency oscillations.
05 June 2015 3,668 2 View
Is there a model that can be regarded as the standard for comparison? Are the coordinates?
11 December 2014 374 2 View
11 December 2014 9,454 8 View
Why Urey-Bradley term largely abandoned in modern force fields?
10 November 2014 3,926 9 View
Such interactions are explicitly considered in the force fields of the 70s.
08 September 2014 9,184 7 View
What quantum-chemical method is preferable to determine the dispersion interaction between the low-polar molecules?
08 September 2014 8,596 18 View
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07 August 2014 1,446 3 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
effect of double bond on the flexibility of polymers
07 April 2021 0 0 View
I am writing to request some information for making polymer color flakes. I would appreciate the help.
17 March 2021 0 0 View
Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...
03 March 2021 5,978 5 View
What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10? Since, the growth curve from day 2 to 10 won't be like the "Logistic curve" it might not follow logistic...
03 March 2021 1,401 3 View