tip4p datafile

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1

Hi guys,
1)Can I use topotools plugin of vmd on windows to generate lammps data file?
2)Somewhere I saw that Axel had said that you can’t use this data file for tip4p with fix shake., instead we have to use fix rigid. why is that?
Thanks alot,
Rostam

2

You can use shake for TIP4P2005.

Otto

3

So you mean if I use TIP4P 2005 parameters I can use fix shake for generated topotools datafile without any problem?

4

Yes. Fix shake cannot be used to constrain linear molecules (like CO2).

Otto

5

Hi guys,
1)Can I use topotools plugin of vmd on windows to generate lammps data file?

Yes, why not?

2)Somewhere I saw that Axel had said that you can’t use this data file for tip4p with fix shake., instead we have to use fix rigid. why is that?

This is too vague and without context to answer.

Axel.