[gmx-users] gromacs 3.0 and 3.1

[David van der Spoel]

On Tue, 2004-01-13 at 16:44, Magdalena Siwko wrote:
> Hi All,
> I calculate using two computers but on first I have gmx3.0 and on second
> gmx3.1.4. I want to use gen_pairs as yes and change fudgeQQ and fudgeLJ.
> So I copied ffgmx*.itp to my directory and changed.
> When I run grompp using gmx3.1.4 I have warnings:

do you try to use Buckingham or so? Otherwise the syntax may be
incorrect in either the default section or the nonbond_params section.
One of the things we constantly add to our programs is consistency
checks. So it could be that the 3.0 results are not the same as what you
think they are (i.e. you are not getting the parameters you were
expecting).

> calling /lib/cpp...
> processing topology...
> WARNING 1 [file "ffgmxnb.itp", line 270]:
>   Trying to add LJ-14 while the default nonbond type is LJ (SR)
> WARNING 2 [file "ffgmxnb.itp", line 271]:
>   Trying to add LJ-14 while the default nonbond type is LJ (SR)
> WARNING 3 [file "ffgmxnb.itp", line 272]:
>   Trying to add LJ-14 while the default nonbond type is LJ (SR)
>  and is crashed
> And using gmx3.0 I don't have this warnings.
> I don't understand what it means and what to do.
> Could somebody help me?
> 
> Thanks,
> Magda
-- 
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
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