[gmx-users] GROMOS vs. GROMACS

[Nguyen Hoang Phuong]

Hi,

The PME is used and the right temperature is obtained. However, how can
I control the temperature if I use the Reaction-Field in GROMACS?

Thank you,

Phuong 
-----

> >The simulations with the different timesteps are done. I got the results
> >as follows:
> >
> >if(dt==1fs) after some step:
> >+pressure scaling more than 1%
> >+water molecule starting at atome 2681 can not be settled
> >
> >if(dt=4fs) shake error at step ...
> 
> Is this a properly minimized structure?

YES.

> If it doesn't work at dt = 1 fs, it certainly won't work with dt = 2 fs
> 
> Groeten, David.
> ________________________________________________________________________
> Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
> Husargatan 3, Box 576,  	75123 Uppsala, Sweden
> phone:	46 18 471 4205		fax: 46 18 511 755
> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
>