Hi Erik,
Yep, the problem was indeed with the ifdefs... I'm sorry, I thought I
had posted a solution. My bad.
Miguel
En/na Erik Marklund ha escrit:
> Hi everyone.
>
> I found this old thread and noticed that Miguel Ortis Lombardia had the
> same problems I had just half an hour ago. It seems that it is indeed
> the included spc.itp that causes the problem, but NOT the position where
> it is included as David van der Spoel suggests. A closer look at spc.itp
> (or in my case spce.itp) reveals that the [ atoms ] section is stuffed
> with preprocessor conditionals defining spc building blocks in various
> ways depending on the force field at hand. If AMBERXX is used, the
> [ atoms ] section is skipped all together. After adding a new chunk of
> code to the [ atoms ] section in my own copy of spce.itp everything
> worked smoothly:
>
> #ifdef _FF_AMBER99
> 1 amber99_54 1 SOL OW 1 -0.8476 15.99940
> 2 amber99_55 1 SOL HW1 1 0.4238 1.00800
> 3 amber99_55 1 SOL HW2 1 0.4238 1.00800
> #endif
>
> I got the atom types from ffamber03.rtp and most of the other stuff from
> other parts of spce.itp. NOTE: do make sure that the masses and charges
> are correct if you attempt this approach. Don't copy the values above if
> using regular spc.
>
> /Erik
>
--
Miguel Ortiz Lombardía
Centro de Investigaciones Oncológicas
C/ Melchor Fernández Almagro, 3
28029 Madrid, Spain
Tel. +34 912 246 900
Fax. +34 912 246 976
e-mail: [EMAIL PROTECTED]
- ----------------------------------------------------------------------
Et ainsi ne pouvant faire que ce qui est juste fût fort, on a fait que
ce qui est fort fût juste.
Blaise Pascal, Pensées
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