5、 关闭终端,重新进入,输入 acpype.py 看是否成功。 6、 有些脚本使用的是acpype,不带py后缀,其实是一样的。把脚本中acpype修改成acpype.py即可。或者使用超级管理员权限运行下面命令(可不再添加环境变量): ln -s /yourpath/acpype-master/acpype.py /usr/local/bin/acpype 即可使用acpype,而不是acpype.py,...
老师，我用chmod +x./acpype.py对acpype.py增加可执行权限时，在进行下一步的时候显示没有权限，这是...
[root@localhost 1212121]# ./acpype.py -i TT_2_B3LYP.mol2 -d === | ACPYPE: ...
./run_acpype.py -i tests/FFF.pdbIt'll create a folder called FFF.acpype, and inside it one may find topology files for GROMACS and CNS/XPLOR.Or using a molecule in SMILES notation:./run_acpype.py -i CCCC # smiles for C4H6 1,3-Butadiene compound...
Currently in line 4038 of acpype.py there is a weird character for the hyphen "-" in the citation string. I'd guess is a product of copying it from a PDF or similar directly into the code. So when the data has nonuniform 1-4 scale factor...
我下载了amber18+ambertools18，之后使用，一切正常。其次就是github上面下载的acpype.py应该是有问题的，...
在gromacs中使用acpype.py构建如下图所示结构时报错，该结构由两个分子组成，带一个单位负电荷 报错内容...
.travis.yml CONTRIBUTING.rst HISTORY.rst LICENSE MANIFEST.in Makefile NOTE.txt README.txt requirements_dev.txt setup.cfg setup.py tox.ini travis_pypi_setup.py Repository files navigation README MIT license Please use OFFIAL REPO: https://github.com/alanwilter/acpype ...
CONTRIBUTING.md Dockerfile FUNDING.yml LICENSE MANIFEST.in NOTE.txt README.md _config.yml acpype_docker.bat acpype_docker.sh charmmgen_linux.tgz charmmgen_macos.tgz poetry.lock pyproject.toml release.sh run_acpype.py tox.ini update_linux_bins.sh update_macos_bins.shBreadcrumbs acpype/...
刚刚学习gromacs，acpype运行错误解决不了./acpype.py -i bcz.mol2 | ACPYPE: AnteChamber PYthon ...