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 from the energy minimization output file:
Limited Memory BFGS Quasi-Newton Optimization :
QN Iter F Value G RMS F Move X Move Angle FG Call Comment
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 from the energy minimization output file:
Limited Memory BFGS Quasi-Newton Optimization :
QN Iter F Value G RMS F Move X Move Angle FG Call Comment
100 -6542.3830 2.8494 21.7142 0.0070 71.40 133 Success 200 -7606.5827 2.4792 6.3827 0.0070 73.93 233 Success 300 -8030.6801 1.9950 2.5074 0.0063 81.73 334 Success 318 -8052.9688 17.4755 -0.0000 0.0000 89.05 380 BadIntpln
LBFGS -- Incomplete Convergence due to BadIntpln
Final Function Value : -8052.9688 Final RMS Gradient : 17.4755 Final Gradient Norm : 1034.4556
TINKER-HP is Exiting following Normal Termination