we are trying to energy minimization with bond constraints. please find attached our data file and the input file for the minimization run. we looked into the ‘fix’ commands associated with the minimization run, but couldn’t find any to fox the carbon-hydrogen bonds between the individual atoms.
any help would be appreciated.
in.minimization (351 Bytes)
data.open (9.69 KB)
please be a bit more mindful when posting to the mailing list:
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please keep in mind, that compared to the number of subscribers, the number of people that respond to requests on mailing lists is small, and if you don’t make it easy to determine what the problem is and how it can be solved (i.e. like in your case essentially ask the person responding to first figure out the question), then your chances to get any help quickly drop to something very close to zero.
in short: good and detailed questions -> good answers; bad and vague questions -> no help.
thanks for your understanding,
See the minimize doc page Restrictions section. There is no support in LAMMPS for performing minimizations
with fixed bond lengths (e.g. shake, rigid). However using stifff bonds is a reasonable approximation.