[gmx-users] Variable (sinusoidal) acceleration for acc_grp

David spoel at xray.bmc.uu.se
Thu Sep 29 21:39:17 CEST 2005

On Thu, 2005-09-29 at 15:05 -0400, Jon wrote:
> Hello gmx-ers
> I wish to simulate a moving surface (alkane chain monolayer) in contact 
> with a protein and spc-water. So I will define these in acc-grps in 
> the.mdp file.
> However, I want the acceleration to vary with time (ie sinusoidal). Can 
> I do this with acc-grps/accelerate? Or do I have to modfiy the source 
> code? If I need to modify the code, which programs/routines do I need to 
> modify?
routine do_update_md 
> Any help would be appreciated, or better yet, if anyone has done this 
> before, it'd be great to hear from you.
> Cheers
> Jon Ellis
David van der Spoel, PhD, Assoc. 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

More information about the gromacs.org_gmx-users mailing list