[gmx-users] Box size and Force field

[Sergio Manzetti]

Hi, it seems that there is something with the force field that gives issues: 

The same parameters are used for 5 molecules in a test run: 

Using AMBER99SB ISTN : 

2 of 5 small molecules work perfectly in the simulation in water. 

3 of the 5 small molecules stop at grompp MD.mdp step giving the problem of rlist being too high and the box size too small. Increasing box size or decreasing rlist does not help. 


Nothing can be made unless changing force field, because all other options have been tried. 


Does anyone know an option that can solve this 
? 

Sergio 


Sergio Manzetti 

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