[gmx-users] ATOMTYPES directive

lan hoa Trinh trinhlanhoa at gmail.com
Fri Jul 28 17:10:33 CEST 2017

Dear Gromacs community,
In the [ atomtypes ] directive, according to Gromacs manual, it should have
7 seperated fields, which are name, at.num, mass, charge, ptype, c6, c12.
However, when I remove the field of at.num, Gromacs still works without
notifying any error. If I insert 2 fields more, it still doesn't notify
error. Only when I insert 3 fields more, it start notifying error.
I don't understand how Gromacs read through all the parameters and
determine what is c6, c12, etc...
I am looking forward to hearing from you.
Thank you very much in advance.
Best regards,
*Lan Hoa*

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