|
Yes I'm using soft core
potentials:
...
delta_lambda = 0.0
sc-alpha = 1.5 sc-sigma = 0.3 ... Hi,
are you using soft core portentials? Despite the theoretical drawbacks (see the previous discussion), the creation/annihilation of atoms was impossible (in my experience) without those potentials. Regards. Pedro. > Hi all. > I'm trying FEP In gromacs3.3. My system (3nm; 3nm; 3nm) consists > of one Na, Cl, DUM ion and solvent molecules. > During my free energy calculations I want to perturb: > 1) Cl- into a DUM atom > 2) DUM into Cl- > > > I'm using ffgmx. I've added new atom DUM into ffgmx.atp: > ... |
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