[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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