[gmx-users] fac value for distance or h-bonding restraints

[udaya kiran]

Dear GROMACS users,

I am working on a cyclic peptide dynamics in DMSO solvent box with ffG53a6
force filed.  As the results are not satisfactory, I have carried out the MD
by restraining couple of hydrogen bonds.  However, the results are same as
unrestrained calculations when I used the "fac" values of 1 or 2, which
correspond to force constants of 1000 kJ/mol or 2000 kJ/mol.

Could you please clarify me regarding the optimum and the highest value that
can be used for "fac", which is the multiplication factor for disres_fc ( =
1000 kJ/mol).

Could you also inform about the forcefield that best handles the DMSO
solvent box MD runs and also hydrogen bonds.

yours sincerely,
uday.
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