From: (corarbor_at_163.com)
Date: Wed Apr 28 2010 - 22:36:10 CDT
Dear NAMD users:
I tried to run a gromacs system with NAMD. I just subtituted all the #include item with the full content of the original gromacs ff parameter file in the .top file. However I got a complain as soon as I ran namd2:
Syntax error in ATOMTYPES: O 8 15.99940 0.000 A 0.22617E-02 0.74158E-06
I checked this ATOMTYPE line in the top file, and found that it's from the ffgmx.itp file:
[ atomtypes ]
;name at.num mass charge ptype c6 c12
O 8 15.99940 0.000 A 0.22617E-02 0.74158E-06
Is NAMD compatible to the C6 C12 type of ff parameter?
Actually I don't really know how to run gromacs system under NAMD, all I have is just the hint from chapter 3.4 GROMACS force field parameters of NAMD user's guide. Where can I get more instruction about that?
I would appreciate any help.
Shen.
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