[gmx-users] ACE failure

[Henrik Rundgren]

Hello .
I have been running many simulations with All-atom Gromacs FF.
I have now tried to to simulate an acetylated N-term and Grompp doesn't 
find internal values for angles and forces for the this (ACE) group.
More exactly it doesn't find the following:

WARNING 1 [file "test.top", line 712]:
  No default Proper Dih. types, using zeroes
which are for the involved atoms 2 1 5 6 (eq. HC- C3-C-O)

Test.top looks like...

[ atoms ]
;   nr       type  resnr residue  atom   cgnr     charge       mass  
typeB    chargeB
 massB
     1         C3      1    ACE     CA      1          0     12.011   ; 
qtot 0
     2         HC      1    ACE    HA1      1          0      1.008   ; 
qtot 0
     3         HC      1    ACE    HA2      1          0      1.008   ; 
qtot 0
     4         HC      1    ACE    HA3      1          0      1.008   ; 
qtot 0
     5          C      1    ACE      C      2       0.38     12.011   ; 
qtot 0.38
     6          O      1    ACE      O      2      -0.38    15.9994   ; 
qtot 0
     7          N      2    THR      N      3      -0.28    14.0067   ; 
qtot -0.28
     8          H      2    THR      H      3       0.28      1.008   ; 
qtot 0
     9         C1      2    THR     CA      4          0     12.011   ; 
qtot 0
    10         HC      2    THR     HA      4          0      1.008   ; 
qtot 0
    11         C1      2    THR     CB      5       0.15     12.011   ; 
qtot 0.15
    12         HC      2    THR     HB      5          0      1.008   ; 
qtot 0.15
    13         OA      2    THR    OG1      5     -0.548    15.9994   ; 
qtot -0.398
    ....
    ....

I also have added angles (in files ffgmx2bon and .itp and s.o) for the 
involved atoms which are 2 1 5 (eq. HC- C3-C) and wonder if there is a 
complete files somewhere, so that I don't have to do more "damage" to 
those files..

thanks
henrik

-- 
_________________________________________________________________
Henrik Rundgren
Division of Physical Chemistry
Arrhenius Laboratory
Stockholm University
S-106 91 Stockholm
Sweden

E-mail:    Henrik at physc.su.se
Telephone: +46-(0)8-16 12 63
Fax:       +46-(0)8-15 21 87
Website:   www.fos.su.se/~henrik
_________________________________________________________________