Dear all,
I'm a long term user of AMBER but probably missed some important steps
in FF development,
since I was used to a 8.0 cutoff for old FF, but I see here and there a
cutoff of 10.0 being used,
and sometimes mixed between parameters or articles.
For instance, in tutorial "3.1 Relaxtion of Explicit Water Systems", the
1min.in file contains "cut=10.0",
but the 3md.in file contains "cut=8.0", as indicated as the default
value in AMBER manual.
I have also seen this cutoff value of 10.0 for the recent lipids21 force
field publication, and the accompanying
github files.
Is there a strong bias by using 10 or 8 for protein FF (FFSB14 or FFSB19
?) and/or a protein in a lipid membrane?
Thanks a lot for clarification, this is puzzling me, and I have not
found a simple answer to it.
Stéphane
--
Associate Professor in BioInformatics, US2B, Nantes Université, CNRS, UMR 6286, Team Protein Design In Silico
UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322 Nantes cedex 03, France
Tél : +33 251 125 636 / Fax : +33 251 125 632
http://www.us2b.univ-nantes.fr/ - http://www.steletch.org
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Received on Mon Apr 17 2023 - 10:00:03 PDT
