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• 23:40, 9 May 2022 Admin talk contribs uploaded File:Cai-jcp-2006.pdf
• 23:21, 9 May 2022 Admin talk contribs created page Tutorials:localframe (Created page with "== Multipole definition and symmetry == ==== Local frame definition (in kmpole.f of tinker source). Currently POLTYPE force to use the first two types. ==== *Z-then-X (M are atom types in the parameter file) M1 MZ MX q Dx Dy Dz Qxx Qxy Qyy Qxz Qyz Qzz Note the traceless requirements: Qxx+Qyy+Qzz=0 *bisector: (e.g. for O in water) M1 M2 -M2, or M1 -M2 M2, or M1 -M2 -M2 are equivalent (e.g. in...")
• 23:18, 9 May 2022 Admin talk contribs created page File:Smp.png
• 23:18, 9 May 2022 Admin talk contribs uploaded File:Smp.png
• 23:17, 9 May 2022 Admin talk contribs created page File:Localframe.png
• 23:17, 9 May 2022 Admin talk contribs uploaded File:Localframe.png
• 23:16, 9 May 2022 Admin talk contribs created page File:DMA.png
• 23:16, 9 May 2022 Admin talk contribs uploaded File:DMA.png
• 23:15, 9 May 2022 Admin talk contribs created page File:Qtensor.png
• 23:15, 9 May 2022 Admin talk contribs uploaded File:Qtensor.png
• 23:14, 9 May 2022 Admin talk contribs created page File:Quadtensor.png
• 23:14, 9 May 2022 Admin talk contribs uploaded File:Quadtensor.png
• 23:12, 9 May 2022 Admin talk contribs created page File:Quadrupole.png
• 23:12, 9 May 2022 Admin talk contribs uploaded File:Quadrupole.png
• 23:09, 9 May 2022 Admin talk contribs created page File:N2multipole.png
• 23:09, 9 May 2022 Admin talk contribs uploaded File:N2multipole.png
• 23:07, 9 May 2022 Admin talk contribs created page Ammm:Mm mpole (Created page with "== Is electrostatic important? == '''All forces are electrostatic in nature.''' 399px == Buckingham, Advances in Chemical Physics, 12, 107-142 (1967) == https://doi.org/10.1002/9780470143582.ch2 There is now general agreement that the significant forces between atoms and molecules have an electric origin. It is true that other sources exist, such as magnetic and gravitational interactions, but these can normally be neglected. When the molecule...")
• 23:04, 9 May 2022 Admin talk contribs created page Ammm:Mm gff (Created page with "= Molecular Mechanics = *Atom based: atoms are the basic particles; electron and nuclei information are averaged out *Classical: atoms interact with each other according to classical force field (or potential energy function) *Additive: the total energy (Hamiltonian) is a sum of all pair-wise interactions *Empirical: can be parameterized from ab initio calculations or experimental data<br> <br> 580px <br> <math>x^2</math> <math>U=U_{bonded}+U...")
• 23:04, 9 May 2022 Admin talk contribs created page Tutorials:amm (Created page with "'''Advanced Molecular Modeling Methods''' = ''Molecular Mechanics and Force Fields (Ren, 3 lectures)'' = == Molecular Mechanics and General force fields == == Electrostatic:polarizable multipole == == Ewald and vdw long range correction == == AMOEBA+ == = ''MD (Ren, 4 lectures)'' = == Lagrangian and Hamiltonian (Ren) == == Liouville Equation and Ergodicity ==...")
• 22:51, 9 May 2022 Admin talk contribs created page File:Smith-ccp5.pdf (Smith paper on multipoles)
• 22:51, 9 May 2022 Admin talk contribs uploaded File:Smith-ccp5.pdf (Smith paper on multipoles)
• 22:49, 9 May 2022 Admin talk contribs deleted page File:Smith-ccp5.pdf
• 22:48, 9 May 2022 Admin talk contribs deleted page File:Pme.pdf
• 22:47, 9 May 2022 Admin talk contribs created page File:ABS-QM-MM.pdf
• 22:47, 9 May 2022 Admin talk contribs uploaded File:ABS-QM-MM.pdf
• 22:43, 9 May 2022 Admin talk contribs deleted page File:ABS-QM-MM.pdf
• 22:40, 9 May 2022 Admin talk contribs created page File:ABS-Gb gk.pdf
• 22:40, 9 May 2022 Admin talk contribs uploaded File:ABS-Gb gk.pdf
• 22:01, 9 May 2022 Admin talk contribs created page File:Forcefield.png
• 22:01, 9 May 2022 Admin talk contribs uploaded File:Forcefield.png
• 21:51, 9 May 2022 Admin talk contribs created page Misc:howtoedit (Created page with "=COMPLICATED EDITING= can be done using CKEDITOR and paste code into your window: http://biomol.bme.utexas.edu/ckeditor/samples/api.html =Basic= a white space in the beginning of sentence creates a box. "*" a star gives a bullet (no white space in the beginning) "**" double star indents =How to create a internal link= <nowiki>link_name</nowiki>> which gives link_name where Research is a spacename (predefined), page_...")
• 19:47, 9 May 2022 User account Yanxing talk contribs was created by Admin talk contribs and password was sent by email
• 18:05, 8 May 2022 User account Pren talk contribs was created by Admin talk contribs
• 17:58, 8 May 2022 User account Liuchw talk contribs was created by Admin talk contribs and password was sent by email
• 14:47, 8 May 2022 Admin talk contribs created page File:ABS-QM-MM.pdf
• 14:47, 8 May 2022 Admin talk contribs uploaded File:ABS-QM-MM.pdf
• 14:27, 8 May 2022 Admin talk contribs created page File:ABS-Umbrella sampling and WHAM.pdf
• 14:27, 8 May 2022 Admin talk contribs uploaded File:ABS-Umbrella sampling and WHAM.pdf
• 09:38, 8 May 2022 Admin talk contribs created page File:Course-ABS.pdf
• 09:38, 8 May 2022 Admin talk contribs uploaded File:Course-ABS.pdf
• 07:38, 8 May 2022 Admin talk contribs created page File:HW9 2022.pdf
• 07:38, 8 May 2022 Admin talk contribs uploaded File:HW9 2022.pdf
• 07:29, 8 May 2022 Admin talk contribs created page File:Ciupka2010.pdf
• 07:29, 8 May 2022 Admin talk contribs uploaded File:Ciupka2010.pdf
• 07:11, 8 May 2022 Admin talk contribs created page File:CieplakTable1.png
• 07:11, 8 May 2022 Admin talk contribs uploaded File:CieplakTable1.png
• 07:08, 8 May 2022 Admin talk contribs created page File:MMFF.png
• 07:08, 8 May 2022 Admin talk contribs uploaded File:MMFF.png
• 06:30, 8 May 2022 Admin talk contribs created page File:Cropped-trypsin-trans-3.png
• 06:30, 8 May 2022 Admin talk contribs uploaded File:Cropped-trypsin-trans-3.png