Questions tagged [tinker]
Questions about the TINKER software for molecular dynamics.
4 questions
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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 ...
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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 ...
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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.
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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?
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