In my work, NPT ensemble is used to the simulation of a system consisting of organic acid, water, Na+ and Cl- and the organic molecules need to be kept rigid. I’m not sure whether I can use “rigid/npt” for organic molecule and “fix npt” for water and ions. Following is part of my “in” file.
In my work, NPT ensemble is used to the simulation of a system consisting of
organic acid, water, Na+ and Cl- and the organic molecules need to be kept
rigid. I'm not sure whether I can use “rigid/npt” for organic molecule and
“fix npt” for water and ions. Following is part of my “in” file.
why do you ask? have you even tried? yes? but you saw that the
simulation crashes, right?
have you searched the mailing list archives? this is a frequently
asked (and answered!) question!
I would appreciate any help and suggestion.
there is a whole section on the fix rigid documentation that discusses
these issues.