[gmx-developers] Problem migrating from 4.0.7 to 4.5.4 - missing mknb?

Jiahao Chen jiahao at mit.edu
Wed Aug 17 04:04:28 CEST 2011

Hi all,

Our group has been working on a customized version of GROMACS to do
automatic parameterization using force matching. We have recently
decided to migrate our code from 4.0.7 to 4.5.4; however, we were not
able to find the source code for mknb in the 4.5.4 release. We have
modified kernels for computing parameter derivatives in nonbonded

Could we get some advice on how we can migrate these custom nonbonded
kernels to 4.5.x? Also, what is the future of mknb in upcoming
versions of Gromacs?


 · Jiahao Chen · MIT Chemistry ·

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