| commit | cf9bd8e0287e50135bbe2e6246d8a7ece7c00f4c | |
| author | Paul Bauer <paul.bauer.q@gmail.com> | |
| Wed, 31 Oct 2018 08:54:43 +0000 (31 09:54 +0100) | ||
| committer | Magnus Lundborg <magnus.lundborg@scilifelab.se> | |
| Thu, 1 Nov 2018 07:31:43 +0000 (1 08:31 +0100) | ||
| tree | 18be54052a1ab1375fce47f4012e813372946fcd | treesnapshot (tar.gz zip) |
| parent | 626e3818a325f07add061fed5287ced77697a58a | commitdiff |
Properly define Bromine in amber forcefields
Added the proper values for Bromine to the amber forcefield definitions
in share/top/amber*/ffnonbonded.itp from the corresponding parm99.dat
file in amber itself.
Also removed the Iron parameters as they were not fully defined
and also not available in amber itself.
Fixes #2711
Change-Id: I8adb5dc1124ba39ab4a30568bd679a204dc83fc8
Added the proper values for Bromine to the amber forcefield definitions
in share/top/amber*/ffnonbonded.itp from the corresponding parm99.dat
file in amber itself.
Also removed the Iron parameters as they were not fully defined
and also not available in amber itself.
Fixes #2711
Change-Id: I8adb5dc1124ba39ab4a30568bd679a204dc83fc8