From: Gumbart, James C (gumbart_at_physics.gatech.edu)
Date: Tue Nov 13 2018 - 19:56:23 CST
I would guess that it’s a high-energy state, which means you don’t actually need to scan it. FFTK is set to ignore energies above 10 kcal/mol by default anyway. But definitely load the log file and check.
> On Nov 12, 2018, at 7:08 PM, Dipak Balasaheb Sanap <dipakbs_at_udel.edu> wrote:
> Dear all,
> I am trying to parameterize an organic molecule using ffTK. Things run smooth for everything except torsion scan for 1 dihedral. Reading log file suggest that optimization is not converging, I get the following error in log file.
> Predicted change in Energy=-1.997999D-02
> Optimization stopped.
> -- Number of steps exceeded, NStep= 120
> -- Flag reset to prevent archiving.
> After reading few threads on various mailing lists, I did try few things as follows:
> 1. Changed the MaxCycles=1000
> # opt (modredundant,MaxCycles=1000) MP2/6-31g(d) Geom=PrintInputOrient
> 2. Tried restart from the existing checkpoint file. Input file for restart as follows:
> #opt (modredundant,Restart,MaxCyc=1000) MP2/6-31g(d) Guess=Read Geom=Checkpoint
> Error for restart:
> Restoring state from the checkpoint file "FRA.scan9.pos.chk".
> ONIOM results not found on unit 2.
> I am, attaching the input file any suggestion would be really useful.
> I have also visualized the log file using QM tools, nothing looks broken.
> Dipak Sanap
> PhD in Chemistry,
> University of Delaware.
This archive was generated by hypermail 2.1.6 : Sat Dec 07 2019 - 23:20:17 CST