Himanshu Kumar

GRADIENT -- Illegal Value for the Total Potential Energy

3

So I am running the simulation in NVE ensemble. For few picoseconds the simulation is running fine but after that it gives the warning " Warning, system moved too much...

So I have prepared the forcefield for 1,1-dimethyl urea molecule using poltype2. But could not do the energy minimization of aqueous solution of 1,1-dimthyl urea properly. Here is the output...

Post-processing to get the dipole moments Traceback (most recent call last): File "/home/pc2/system/forcebalance/studies/test/example.tmp/Liquid/iter_0000/298.15K-1.0atm/npt.py", line 727, in main() File "/home/pc2/system/forcebalance/studies/test/example.tmp/Liquid/iter_0000/298.15K-1.0atm/npt.py", line 428, in main prop_return = Liquid.molecular_dynamics(**MDOpts["liquid"]) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/pc2/anaconda3/envs/forcebalance/lib/python3.12/site-packages/forcebalance/tinkerio.py", line...

Tinker9 does not print the density as well as Temperature like it use to give in Tinker-HP by using 'Verbose' keyword in key file.

Can We also use it to prepare the parameters for monovalent and divalent ions

1

I am trying to parameterize the monovalent cations but not able to do so. Is it possible ?