Hi Laura If you want an example of the maths for these have a look at
<https://nmr.cit.nih.gov/xplor-nih/doc/current/xplor/node385.html> Soft-Square Function<https://nmr.cit.nih.gov/xplor-nih/doc/current/xplor/node385.html> cit.nih.gov<https://nmr.cit.nih.gov/xplor-nih/doc/current/xplor/node385.html> [X]<https://nmr.cit.nih.gov/xplor-nih/doc/current/xplor/node385.html> I am not sure if they are exactly the function you are using as you don’t say which it is. Note as far as I understand it the value of rswitch is generally configured to be a nice value to give a smooth potential. Ie its not optimal, people just played around with the maths till it looked good and then have just used that value from then onwards regards Gary Dr Gary S Thompson NMR Facility Manager Wellcome Trust Biomolecular NMR Facility CCPN CoI & working group member School of Biosciences, Division of Natural Sciences University of Kent, Canterbury, Kent, England, CT2 7NZ ☎:01227 82 7117 ✉️: [email protected] orchid: orcid.org/0000-0001-9399-7636 On 27 Feb 2024, at 14:33, Charles Schwieters <[email protected]> wrote: [You don't often get email from [email protected]. Learn why this is important at https://aka.ms/LearnAboutSenderIdentification ] CAUTION: This email originated from outside of the organisation. Do not click links or open attachments unless you recognise the sender and know the content is safe. Hello Laura-- I am Laura Rigobello, a PhD student of the University of Bologna. I am using XPLOR for my analysis. In my script, below the noe statement, there are some parameters defining the distance symmetry restrains. I know the role of most of these parameters, but I can't find anywhere the function of the "mrswitch" and "masymptope" parameters. Do you know which is the function of "mrswitch" and "masymptope" parameters? mrswitch seems to be rswitch parameter for switching to the asymptotic region for distances on the short side of the ``square well,'' while masymptope should be the asymptotic slope for small distance. Do note that these parameters are associated with the NOE term in the old XPLOR interface, which has been largely superseded by the NOEPot term in the Python interface. This later term's ``soft'' potType has no linear region for small distance. best regards-- Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: Bad URL Removed - see why - https://ees.sps.nih.gov/services/Pages/Anti-Virus.aspx%3FSUBED1%3DXPLOR-NIH%26A%3D1&data=05%7C02%7CG.S.Thompson%40kent.ac.uk%7C2ea446cb0b1d47868c0d08dc37a371e4%7C51a9fa563f32449aa7213e3f49aa5e9a%7C0%7C0%7C638446422343075585%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C0%7C%7C%7C&sdata=o09UhQ4PASREC9zH4NP8bywpGW48kIwXNAUJ4eDFeh8%3D&reserved=0 ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
