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Published 20 hours ago • verified publisher icon Acellera

Request for ACEMD supporting CGenFF 4.0 halogen groups

Open ismaelresp opened this issue 6 years ago • 3 comments

There are any future plans for ACEMD to support colinear lone pairs in NAMD Drude-like PSF format? These are necessary for CGenFF 4.0 halogens. See issue #853.

ismaelresp avatar Mar 18 '19 20:03 ismaelresp

@raimis do you know something about this?

stefdoerr avatar Mar 19 '19 12:03 stefdoerr

@ismaelresp

At the moment, we do not have plans to support the co-linear lone pairs.

raimis avatar Mar 19 '19 12:03 raimis

Related to this issue https://github.com/Acellera/htmd/issues/888

stefdoerr avatar Oct 11 '19 07:10 stefdoerr