[gmx-users] rigid linear molecules
lulanyuan at sina.com
Wed Sep 17 17:00:01 CEST 2003
I'm wondering whether there's a way to calculate rigid linear molecules using gromacs, for example CO2. I'm simulating a system in the solvent of liquid CO2. Since the EMP2 model for CO2 is a three site linear molecule with partial charges on the three atoms. It's well known Shake is not able to deal with such kind of linear molecule. Previously I used the quaternion agorithm in softerware DLPOLY. But it's much slower than gromacs.
Does anyone know a way to do it using gromacs?
Thanks a lot!
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