[gmx-users] modify the distance constraints force constant during the simulation

[Andrea Bortolato]

Dear all,

I would like to increase linearly the force constant of some distance constraints during my MD and then decrease it:

2 ps for 100 cycles with the force constant being raised by 50 kj mol^(-1) nm^(-2)

2 ps for 100 cycles with the force constant being reduced by 50 kj mol^(-1) nm^(-2)

is there a way to do it with gromacs? I looked carefully in the manual and in the mailing list too, but I couldn't find an option to do this

Thanks in advance,
Andrea

-- 
Andrea Bortolato, PhD
Postdoctoral Associate
Dept. of Structural and Chemical Biology
Mount Sinai School of Medicine
Icahn Medical Institute Building
1425 Madison Avenue, Box 1677
New York, NY 10029-6574
Tel.: 212-659-5406
Fax: 212-849-2456
Email: andrea.bortolato at mssm.edu