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Hello Sadia-- > > I am running a small molecule structure determination using a python > script. I am trying to run the refinement step, however with the > script the following error keeps appearing after the timesteps have > halved: > > The timesteps half as shown below: > > InternalDynamics::step: large timestep detected. Halving. > InternalDynamics::step: large timestep detected. Halving. > InternalDynamics::step: stepsize too small. > > Then the script aborts with this error: > > _publicIVM.IVMError: IVM error: stepsize too small > this usually indicates wildly incorrect parameters, or a bug in one of the potential energy terms. Could you tell me more about your calculation? best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkq7sH8ACgkQPK2zrJwS/lZTugCdEQZFiRbvZ7s/nGI4jkN9jcT8 yJkAnA8p0to966IW4GHt29rLosvepuKB =EMTO -----END PGP SIGNATURE-----
