Title |
ACPYPE - AnteChamber PYthon Parser interfacE
|
---|---|
Published in |
BMC Research Notes, July 2012
|
DOI | 10.1186/1756-0500-5-367 |
Pubmed ID | |
Authors |
Alan W Sousa da Silva, Wim F Vranken |
Abstract |
ACPYPE (or AnteChamber PYthon Parser interfacE) is a wrapper script around the ANTECHAMBER software that simplifies the generation of small molecule topologies and parameters for a variety of molecular dynamics programmes like GROMACS, CHARMM and CNS. It is written in the Python programming language and was developed as a tool for interfacing with other Python based applications such as the CCPN software suite (for NMR data analysis) and ARIA (for structure calculations from NMR data). ACPYPE is open source code, under GNU GPL v3, and is available as a stand-alone application at http://www.ccpn.ac.uk/acpype and as a web portal application at http://webapps.ccpn.ac.uk/acpype. |
X Demographics
Geographical breakdown
Country | Count | As % |
---|---|---|
United States | 1 | 100% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Scientists | 1 | 100% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
France | 4 | <1% |
Italy | 4 | <1% |
Japan | 4 | <1% |
Germany | 3 | <1% |
United Kingdom | 3 | <1% |
United States | 3 | <1% |
Brazil | 2 | <1% |
Mexico | 2 | <1% |
India | 1 | <1% |
Other | 10 | <1% |
Unknown | 1036 | 97% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 226 | 21% |
Researcher | 172 | 16% |
Student > Master | 143 | 13% |
Student > Bachelor | 95 | 9% |
Student > Doctoral Student | 59 | 6% |
Other | 129 | 12% |
Unknown | 248 | 23% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 274 | 26% |
Biochemistry, Genetics and Molecular Biology | 156 | 15% |
Agricultural and Biological Sciences | 100 | 9% |
Pharmacology, Toxicology and Pharmaceutical Science | 41 | 4% |
Engineering | 36 | 3% |
Other | 160 | 15% |
Unknown | 305 | 28% |