[gmx-users] FaQ paramters for ADP topology with acpype

Robert König olaf2745 at yahoo.de
Mon Dec 4 20:22:40 CET 2017

Dear users,
I used acpype to  get a topology for ADP.While minimizing energy one hydrogen moves too much to an oxygen, ending with the oxygen "swallowing" the hydrogen totally. They got exact the same coordinates in the .gro output.
In the topology the parameters for that H (h0) are missing:
[ atomtypes ]
;name   bond_type     mass     charge   ptype   sigma         epsilon       Amb... h1       h1          0.00000  0.00000   A     2.47135e-01   6.56888e-02 ; 1.39  0.0157
 ho       ho          0.00000  0.00000   A     0.00000e+00   0.00000e+00 ; 0.00  0.0000
 h2       h2          0.00000  0.00000   A     2.29317e-01   6.56888e-02 ; 1.29  0.0157...
I found parameters (ho       ho          0.00000  0.00000   A     1.06908e-01   6.56888e-02 ; 0.00  0.0000) in the wiki (last question):https://code.google.com/archive/p/acpype/wikis/FAQ.wiki
Can someone confirm these parameters since there is no source.
Best regards,olaf

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