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

[Jiahao Chen]

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
terms.

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?

Thanks,

 · Jiahao Chen · MIT Chemistry ·