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TinkerTools
Tinker: Software Tools for Molecular Design
Hi! I am using openSuse Tumbleweed. I downloaded gzip from this link: [https://dasher.wustl.edu/tinker/downloads/tinker-8.10.2.tar.gz](url) Following step stated in this link: [https://www.webmo.net/support/tinker7_linux.html](url) At the step 4: compile Tinker: `Sudo make` I got...
Hi Dr. Ponder, I noticed while trying to visualize PDB files of solvated systems that the spacing is off after running `xyzpdb`. You will see pdbfixer says the spacing is...
Minor changes are made to source/pmpb.c TINKER style compapbs.make and linkapbs.make are supplied for MacOS. Also supplied is an APBS "apbscfg.h" file, although its not clear where the ideal place...
This PR adds anisotropic polarizabilities that @JoshRackers and I worked on during his visit. Note that it also contains the fix described in #33, so that I could test the...
When I try to use "optimize" tool with following .xyz file I get a strange result: HAc_H2O.xyz: 13 HAc_H2O 1 C 0.558027 0.163473 0.126991 209 2 3 5 2 O...
Hi, I am trying to convert a protein PDB file to XYZ file, It has a Zinc ion in it but after I run the command in the output XYZ...
I would like to use torsion parameters for the peptide backbone to model PBLG (poly gamma-benzyl L-glutamate). I compare data in the Robertson-2015-JCTC paper and the oplsaa.prm, oplsaal.prm and oplsaam.prm...
Hi Jay, I implemented GaussVol in this branch of Tinker. You should be able to turn on GaussVol with the keyword "cavmodel gauss-disp". The energy, analysis, and gradient routines all...
Using the build scripts `compile.make`, `library.make` and `link.make` currently fails because `extfld.f` and `exfield.f` are not built and not included in the library. This PR includes adds both files to...
Hi Jay, I added two arrays radvdw and epsvdw, which are 1D arrays for the van der Waals radii and well depth. I've included the setup in the kvdw.f routine...