[gmx-users] how can we merge SOL into protein.itp?

[Albert]

I am trying to use GMXPBSAS to calculate the ligand binding energy, but 
this program will delete all solvent molecules automatically. In this 
case, I have to merge the protein and crystal water into a single .itp 
file so that GMXPBSA treat the crystal water as a part of protein....

However, I am not sure how can we to do this....

thx a lot




On 06/15/2015 12:24 PM, Mark Abraham wrote:
> What are you trying to achieve? Whether you need to do something like you
> tried below depends on the objective.
>
> Mark