Practical way for simulating rigid linear molecules, like CO2

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Dear all

I dug up the mailing list regarding: What’s the best practical way to maintain rigidity of linear molecules, like CO2, in LAMMPS. But, the discussion is quite confusing.

Please let sharing ideas and attaining a definite conclusion.

Best Regards

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james,

if you don’t get a reply, there is little meaning to repost the exact same e-mail. either people have not yet seen your e-mail, because they were busy or were enjoying the weekend or a bank holiday, or they don’t care to answer (or don’t know).

thus you should a) wait at least a couple of business days and consider the various time zones that people may be in and b) try to improve your question to be more easily answered.

Dear all

I dug up the mailing list regarding: What’s the best practical way to maintain rigidity of linear molecules, like CO2, in LAMMPS. But, the discussion is quite confusing.

so why don’t you start by reading the LAMMPS documentation and study the provided examples? have you tried fix rigid or fix rigid/small? too obvious??

you are setting up yourself for not getting much help if you send such vague requests as this one. what do you expect as a response to this kind of statement. while you may find things confusing, how can you know, that others can understand what your confusion is and how they would be able to help you? since you are also not referencing any specific discussion from the archives, how should anybody know what you are referring to. there are now 13 years(!) of discussion in the mailing list archive. nobody can remember all of those.

as explained elsewhere, you will see people responding in a much more friendly way, if you demonstrate and explain, what you have tried and how and why things didn’t work out the way you expected. simply saying, “i am confused, tell me what to do” is not a good way to entice people to help you. even though you may have spent a lot of effort on this task, it makes you look as if you don’t care much and expect others to do your share of the work as well.

thanks for understanding,
axel.

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I believe fix rigid or fix rigid/small work fine with linear molecules like CO2.

Steve