[gmx-users] (no subject)

[David]

On Wed, 2003-11-19 at 23:42, Jodi Fangman wrote:
> David
> Thank you for your help and the new ions.itp information. I used this new file 
> and still recieved the error message No moleculetype K+(or NA+ or Na+) found. 
> Do you have any idea why this is still happening? I included the part of my 
> topology that I edited to see if there was anything wrong with it. 
> 
this looks OK. You were using OPLS weren't you? Don't you get another
error message (earlier) when running grompp ?
Maybe you can send the whole screen output from grompp?


> ; Include Position restraint file
> #ifdef POSRES
> #include "posre.itp"
> #endif
> 
> ; Include water topology
> #include "ions.itp"
> #ifdef FLEX_SPC
> #include "flexspc.itp"
> #else
> #include "spc.itp"
> #endif
> 
> #ifdef POSRES_WATER
> ; Position restraint for each water oxygen
> [ position_restraints ]
> ;  i funct       fcx        fcy        fcz
>    1    1       1000       1000       1000
> #endif
> 
> [ system ]
> ; Name
> UBIQUITIN in 100mM NaCl
> [ molecules ]
> ; Compound        #mols
> Protein             1
> SOL              4513
> NA+                 4
> CL-                 4
> 
> Thank you
> Jodi
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++