前段时间甲骨文云即 Oracle Cloud Infrastructure 推出了 Ampere A1 计算实例，使用的是由甲骨文投资的 Ampere 公司所研发的 Ampere Altra 处理器，本文将介绍如何在甲骨文 ARM 实例上编译安装计算化学软件包 GAMESS。 甲骨文新推出的 Ampere A1 计算实例使用了 Ampere Alt…
This is yet another part in my series of blogs about molecular modelling. This blog is going to be about predicting infrared spectrum of a molecule by calculation. Infrared (I…
This is another part of my blog series on molecular modelling. I use GAMESS for the QM calculations, and Avogadro and wxMacMolPlt as the GUI. This post is going to be about ba…
This is a part of the series of blogs on the basics of molecular modelling. The QM program GAMESS is used for the calculations. This post follows part 4, where the optimizatio…
Computational modelling has now become a routine procedure in all branches of chemistry. From modelling crystals to organic reaction mechanisms, it is being used to predict da…
This is the part 2 of the ongoing series of blogs, where I write about the how-to of the molecular modelling. These are focused mainly on its software side (GAMESS) instead of…
This is part of the ongoing series of blogs where I write about the how-to of the molecular modelling. This is mainly focused on the software side of it (GAMESS). Modelling tr…
GAMESS The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. Официальный сайт разработчиков - http://www.msg.…
1.Visit the GAMESS homepage and request a copy of the "64 bit x86_64 under Linux using gnu compilers" source code 2.Download the source code file, gamess-current.tar.gz, using…
Visit the GAMESS homepage and request a copy of the "64 bit x86_64 under Linux using gnu compilers" source code Download the source code file, gamess-current.tar.gz, using the…