[gmx-users] Creating Custom .rtp files
Momin Ahmad
momin.ahmad at kit.edu
Tue Jul 25 14:28:23 CEST 2017
Hi,
I created a custom .pdb file and the associated .rtp file for the
force-field (amber99sb-ildn.ff). The command pdb2gmx works fine for the
5.1.2 version of gromacs but not for the 2016.3 version. The 2016.3
version is a local installation in my /home/user folder. The log shows
the correct paths but does not consider my custom .rtp file. Am i doing
something wrong with the newer version? I added two simple files of my
problem. Thanks in advance.
Cheers
Momin Ahmad
Karlsruher Institut of Technology
Germany
-------------- next part --------------
[ bondedtypes ]
; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih
1 1 3 1 1 3 1 0
; Methane
[ CH4 ]
[ atoms ]
C C -0.240 1
H1 H 0.060 1
H2 H 0.060 1
H3 H 0.060 1
H4 H 0.060 1
[ bonds ]
C H1
C H2
C H3
C H4
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