[gmx-users] problem with ffamber94bon.itp

[Adriana Pietropaolo]

Hi all and thanks to Tom and Erick for your reply.
I tried this option:
/lib/cpp -traditional
and there are no more warning,
on the contrary I have not clear that in the file ffambernb.itp the charge 
are 0.00 and also the mass, that I manually wrote, I mean:
[ atomtypes ]
; name    bond_type   mass   charge ptype   sigma      epsilon
amber94_1     BR   0.0000    0.0000  A   0.00000e+00  0.00000e+00
amber94_2     C    0.00000   0.0000  A   3.39967e-01  3.59824e-01
amber94_3     CA   0.00000   0.0000  A   3.39967e-01  3.59824e-01

and I manually wrote only the masses, not the charges,
Anyone knows if this could generate problems with MD?
thanks in advance,
Adriana
> Hi Tom,
> 
> I'm not sure if it works, but if you are using gcc you could try  
> setting this in your mdp file:
> 
> cpp = "cpp -traditional-cpp"
> 
> Or, -no-traditional-cpp - I never remember which flag is which...
> 
> 
> Cheers,
> 
> Erik
> 
> On Apr 28, 2006, at 3:53 PM, Tomas Kubar wrote:
> 
> > hi
> >
> > the file ffamber94bon.itp defines the parameters as macros. some of  
> > the macro names contain an asterisk character (*), e.g.
> > #define proper_X_CT_N*_X   0.00000     0.00000     0.00000      
> > 0.00000    0.00000     0.00000
> > this makes the preprocessor issue a warning (no whitespace after  
> > macro name) because a macro name is not allowed to contain this  
> > character. it looks like this might lead to wrong macro expansion  
> > in case this dihedral is contained in the molecule's topology.  
> > right now, I don't have an idea how to fix this...
> >
> > tom
> >
> > Adriana Pietropaolo wrote:
> >> Dear gmx users,
> >> I have some problems to use amber force field.
> >> When I try to use grompp with a topology created with ffamber* (I  
> >> download each files from the gromacs home page) there are these  
> >> errors:
> >> missing terminating ' character
> >> ffamber94bon.itp:384:116: missing terminating ' character
> >> ffamber94bon.itp:385:116: missing terminating ' character
> >> ffamber94bon.itp:391:116: missing terminating ' character
> >> ffamber94bon.itp:423:23: warning: ISO C requires whitespace after  
> >> the macro nameffamber94bon.itp:425:23: warning: ISO C requires  
> >> whitespace after the macro nameffamber94bon.itp:426:23: warning:  
> >> ISO C requires whitespace after the macro nameffamber94bon.itp: 
> >> 429:22: warning: ISO C requires whitespace after the macro  
> >> nameffamber94bon.itp:438:20: warning: ISO C requires whitespace  
> >> after the macro namecpp exit code: 256
> >> I found in the web some similar posts but I did not find any reply.
> >> Would you suggest me some advice?
> >> Thank you for your kind attention,
> >> cheers,
> >> Adriana
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-- 
_____________________________________________
Adriana Pietropaolo,
PhD student,
dipartimento di Chimica Fisica ed Inorganica,
Facolta' di Chimica Industriale
Universita' di Bologna
WEB:www2.fci.unibo.it/~adriana
Tel 051/6446992
FAX 051/2093690 
_____________________________________________