diff options
| author | Hector Martinez-Seara | 2020-03-04 13:10:06 +0100 |
|---|---|---|
| committer | Hector Martinez-Seara | 2020-03-04 13:10:06 +0100 |
| commit | 21bfece2529399bacfd6234b372bddceebe7d664 (patch) | |
| tree | 30b0c00d25510e42a5e8568c78c040a5b498fcac | |
| download | aur-21bfece2529399bacfd6234b372bddceebe7d664.tar.gz | |
Updated to v201903
| -rw-r--r-- | .SRCINFO | 13 | ||||
| -rw-r--r-- | PKGBUILD | 21 |
2 files changed, 34 insertions, 0 deletions
diff --git a/.SRCINFO b/.SRCINFO new file mode 100644 index 000000000000..c22daae2fc78 --- /dev/null +++ b/.SRCINFO @@ -0,0 +1,13 @@ +pkgbase = gromacs-2019-complete-charmm36 + pkgdesc = CHARMM36 force field in GROMACS format. + pkgver = 201903 + pkgrel = 2 + url = http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs + arch = any + license = GPL + depends = gromacs-2019-complete=2019.6 + source = http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files/charmm36-mar2019.ff.tgz + sha256sums = 93659165386d7b9eaf5888b3aad1f672e711409545433bae9a3dc6e82cfa72c6 + +pkgname = gromacs-2019-complete-charmm36 + diff --git a/PKGBUILD b/PKGBUILD new file mode 100644 index 000000000000..1fa63ff86efe --- /dev/null +++ b/PKGBUILD @@ -0,0 +1,21 @@ +# Maintainer: Hector <hsearaDOTatDOTgmailDOTcom> + +pkgname=gromacs-2019-complete-charmm36 +pkgver=201903 +_gromacs_ver=2019.6 +pkgrel=2 +pkgdesc='CHARMM36 force field in GROMACS format.' +url='http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs' +license=("GPL") +arch=('any') +depends=("gromacs-2019-complete=${_gromacs_ver}") +source=(http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files/charmm36-mar2019.ff.tgz) +sha256sums=('93659165386d7b9eaf5888b3aad1f672e711409545433bae9a3dc6e82cfa72c6') + + +package() { + msg2 "Installing charmm36 forcefield files in Gromacs" + mkdir -p ${pkgdir}/usr/local/gromacs/gromacs-${_gromacs_ver}/share/gromacs/top/charmm36.ff + cp ${srcdir}/charmm36-*/* ${pkgdir}/usr/local/gromacs/gromacs-${_gromacs_ver}/share/gromacs/top/charmm36.ff/ + chmod 644 ${pkgdir}/usr/local/gromacs/gromacs-${_gromacs_ver}/share/gromacs/top/charmm36.ff/* +} |