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

Jon jon.ellis at utoronto.ca
Fri Sep 30 17:15:43 CEST 2005

Thank you David, I will now begin the daunting task of code-modifying

Jon Ellis

>> 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?

> src/mdlib/update.c
> 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

Jon Ellis
PhD Candidate, Thompson Group
Institute of Biomaterials and Biomedical Engineering/Dept of Chemistry
University of Toronto
LM147 - (416) 978-6568
jon.ellis at utoronto.ca

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