??????? ????????? (?????? ?????? — ????????? ???) ?????????????? ??, ??????????? ??? ?????????? ?????? ????????? ??? Windows

continue reading.....

???? ?? ???????? ?????????????? ?????????? ????????????????, ???????? ?????????? ??? ??????????? ???????????? ??????????, ??? ????????? ?????? ?????????????? ?????. ?????????????? ????? («computational chemistry») — ??? ??????, ??????? ???????????? ? ???? ??? ???????????? ?????? ???????????? ?????????, ??????????? ?? ???????????? ??????. ??????? ??????????????? ? ???????? ??? ??????, ????????? ??? ??? ?????????? ????????, ???????? ?????? ? ?????????? ? ???? ????????? […]

continue reading.....

????? ?????? ??????? ?? ?????? ???????????, ???????? ?????????, ??????? ?? ?????? ???????????? ?? ????????? ? ??????????? ???????. ??????????? ??????? ????? ?????? ??????????? ?????? ???????? ????????????, ??? ?????????? ?? ?????????�???????? ?????????? ?? ????????. ????????? ?????? ???????? ???????? ????? ?????????: ??? ?????? ????????? ??????? ?????????? ??????? ? ?????????? ????????? ???????? ? ??? ?????? ????????? ?????????? ?????? ?? […]

continue reading.....

Some distributives (gentoo, openSuse, etc.) contains default Pymol �without vmd molfile plugins. By the way these plugins are essential because give an ability to open trj, xtc, cube and other different useful file formats. Here is step-by-step instruction to compile pymol-1.4.x on openSuse 12.1 but I suppose it might work on other distributives as well.

continue reading.....

????????? TRAX ????????? ???????? ?????? ??????? ???????????? ???????????????? ????????? ? ??????????????? ??????? ? ???? ???????? ?? ??????? ???? ?????????? ?? ??????? ?????????. ????? ????????? ????????? ???????? ?????? ??????? ?????????? (??????????) ?????????. ??? ?c??????? ????????? ?????????? ????????? ????????? ????????: ?????????? ????????????? ????? Python ? ????? ??????????????? ?????????, ???????? ? ?????? Enthought Python Distribution (EPD). ??????? EPD […]

continue reading.....

To build topology for the new molecule partial charges for atoms should be determined. Working in OPLS force field big amount of atom types with predefined partial charges allows you to chose atom type for almost every atom of your �new� compound. But In rest force fields you have no choice except use quantum chemistry […]

continue reading.....

This small program named TRAX is capable of solving systems of ordinary differential equations and plotting the solution on a phase plane as well as function of time. The program is intended for educational purposes. See picture below for interface and capabilities overview as well as usage reference. The program runs on any Python-enabled platform, […]

continue reading.....

Plotting bifurcation diagram of the following map using pylab

continue reading.....

Download script: memgen-0.0.2.tar.gz System requirements: python 2 (2.6 and higher), python openbabel library, python numpy library. Updates in new version (2016 sep): supports multi-residual lipids, numerates lipids correctly. If you are looking for topologies and structure files for lipids please read this post. The memgen script makes a bilayer membrane from different phospholipids and other […]

continue reading.....

This python script is capable of generating a set of GAMESS input files for potential energy surface scanning. It needs a reference GAMESS input and XML file specifying degrees of freedom to scan. PES scan can be done using linear translations, and rotations of atomic groups. Translation vectors can be specified using pair of atoms […]

continue reading.....