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Questions tagged [tinker]

Questions about the TINKER software for molecular dynamics.

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LBFGS -- Incomplete Convergence due to BadIntpln [closed]

I am doing energy minimization of a molecular system in TINKER. While doing so, I am getting the error in the title of this question. What might be my problem?
Himanshu's user avatar
8 votes
0 answers
138 views

How to go from tinker parameters to a GROMACS itp file, specifically for dihedrals? [closed]

I am trying to write an itp file for the compound 1,2-diethoxyethance (CCOCCOCC).I used tinker analyze to obtain the parameter file, f2.out, which I have attached to this post. In order to check if my ...
megamence's user avatar
  • 4,171
7 votes
1 answer
255 views

How to go from Tinker parameter file to GROMACS topology file for improper and proper dihedrals?

I have been playing with a polymer called glyme, and I have run Tinker analyze on it to get OPLS-AA parameters for it. I have attached the output parameter file to this post. My question is, how do I ...
megamence's user avatar
  • 4,171
7 votes
1 answer
47 views

The number of long-range interaction pairs in Tinker

I tested MM calculation of a benzene molecule with Tinker. The following is the xyz file used for the input. ...
Patche's user avatar
  • 400