From stephen.handrigan at mun.ca Tue Jun 14 16:20:15 2022 From: stephen.handrigan at mun.ca (stephen.handrigan) Date: Tue, 14 Jun 2022 11:50:15 -0230 Subject: [ADF-LIST] Converting from ReaxFF units to AMS atomic units (Bond Boost) Message-ID: Hi, I am looking for assistance for converting the units utilized by van Duin et al. in the accelerated crosslinking (tracking.in) to those utilized for Bond Boost in AMS 2021. Unfortunately, I do not have access to AMS 2022 in which it appears you can select which units you wish to use. In tracking.in, the units for F1 are in kcal/mol while F2 is Angstrom^-2 whereas the units for these parameters in Bond Boost are a.u. and Hartree/Bohr (k and Finf, respectively.). Now, the F1 to k conversion seems straight forward following the conversion: 1 a.u. of energy = 627.5 kcal/mol from York University Atomic Unit conversion PDF. However, I am unsure how to convert A^-2 to Hartree/Bohr. Any assistance would be greatly appreciated! Thanks, Stephen -------------- next part -------------- An HTML attachment was scrubbed... URL: From yakovlev at scm.com Wed Jun 15 10:29:13 2022 From: yakovlev at scm.com (Alexei Yakovlev) Date: Wed, 15 Jun 2022 10:29:13 +0200 Subject: [ADF-LIST] Converting from ReaxFF units to AMS atomic units (Bond Boost) In-Reply-To: References: Message-ID: <72b5ab1f-9631-a81a-cb24-4bf404dece3e@scm.com> Hi Stephen, AMS2021 does not have the type of restraint used in the original Reaxff implementation (moving Guassian-shaped well), it was added in the 2022 version. So there is no conversion from F2 to the second AMS restraint parameters, which in the 2021 version has the meaning of the asymptotic force value (F_inf). Kind regards, Alexei On 14/06/2022 16:20, stephen.handrigan wrote: > Hi, > > I am looking for assistance for converting the units utilized by van > Duin et al. in the accelerated crosslinking (tracking.in > ) to those utilized for Bond Boost in AMS 2021. > Unfortunately, I do not have access to AMS 2022 in which it appears > you can select which units you wish to use. > > In tracking.in , the units for F1 are in kcal/mol > while F2 is Angstrom^-2 whereas the units for these parameters in Bond > Boost are a.u. and Hartree/Bohr (k and Finf, respectively.). Now, the > F1 to k conversion seems straight forward following the conversion: 1 > a.u. of energy = 627.5 kcal/mol from York University Atomic Unit > conversion PDF. However, I am unsure how to convert A^-2 to Hartree/Bohr. > > Any assistance would be greatly appreciated! > > Thanks, > > Stephen > > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist -------------- next part -------------- An HTML attachment was scrubbed... URL: