[gmx-users] problem with ffamber94bon.itp
mgoette at mpi-bpc.mpg.de
Tue May 2 09:44:03 CEST 2006
Berk, you're right. That's the way it goes...
I think, Eric Sorin mentioned that on his page, though.
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
Erik Lindahl wrote:
> 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...
> On Apr 28, 2006, at 3:53 PM, Tomas Kubar wrote:
>> 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...
>> 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,
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