Script to "translate" force fields to tinker format #211
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Dear all, is anybody aware of any script that can reformat force fields from other programs (in particular GROMACS) to TINKER? I really like how tidy TINKER is, in comparison for instance GROMACS. Also, it would really help to be able to "jump" between fixed-charge and polarizable simulations easily. Thanks!
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Replies: 2 comments 1 reply
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Dr. Ponder is more experienced with general questions like this one, and I'm curious about it too. I'll forward your question to him if he misses this one. |
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Unfortunately, I do not know of any such script or program. There are so many small details that differ between the parameter files for different programs that doing this in general would be difficult. I have certainly done lots of this type of translation in the past, and have always just written small simple scripts specific to the particular translation being performed at the time. The critical issue is always to make sure that you get exactly the same energy values when using the original program and parameters vs. the translated parameters in Tinker. |
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Thanks for the quick response. |
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Unfortunately, I do not know of any such script or program. There are so many small details that differ between the parameter files for different programs that doing this in general would be difficult. I have certainly done lots of this type of translation in the past, and have always just written small simple scripts specific to the particular translation being performed at the time.
The critical issue is always to make sure that you get exactly the same energy values when using the original program and parameters vs. the translated parameters in Tinker.