[gmx-users] Implicit Solvent and Box Size

[张 卓]

Hi, I am doing the aggregations of small peptides in implicit solvents. However, it seems that there is no detailed tutorial on such subject and I just turned on the 'implicit solvent' option in the .mdp file. However, I found that the box was compressed during mdrun. It comes to me that the implicit solvent is only a field rather than some virtual material. I believe that the compression should be due to pressure coupling.  Then should I use NPT ensemble for implicit solvents. If so, how can I keep the box size with pressure coupling?


Thanks for your help!


Regards,

Zhuo