On 07/07/2013 03:18 AM, Justin Lemkul wrote:
This problem can be solved by remembering to complete step 5 of
http://www.gromacs.org/Documentation/How-tos/Adding_a_Residue_to_a_Force_Field.
As Mark notes, though, this issue is entirely separate from your
initial problem.
-Justin
Hello Justin:
thanks a lot for kind advices. This problem solved now. However, the
grompp still have some problems:
grompp_mpi -f em.mdp -c gmx.pdb -o em.tpr
source code gromacs-4.6.2/src/kernel/toppush.c, line: 726
Fatal error:
Unknown bond_atomtype NCH1
It is pretty strange, I already add NCH1 atom type in ffbonded.itp as
following:
[ bondtypes ]
; i j func b0 kb
NCH1 CT2 1 0.149 284512.0
NCH1 HCR 1 0.1 359824.0
NCH1 CR15 1 0.132 410032.0
In the atomtypes.atp, I also have information:
NCH1 14.00700 ; LYR
Why it still complained?
thank you very much
Albert
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