Re: [gmx-users] FEP : separating components of dgdl

Hi This warning is really strange. You could try to execute grompp with -pp to get the preprocessed topology and have a look, if the the B-parameters are included correctly. As far as I know, it should; I do it the same way. Anyway, you could also explicitly take the parameters for that dihedra

[gmx-users] FEP : separating components of dgdl

Thanks Maik for your parameters for amber99 soft core ! Berk, you were right. The missing term is indeed the one associated to the use of constraints=all-bonds. And yes, there was a mistake in my .top file... May I ask an other question ? I still have a warning message with grompp : "WARNING

[gmx-users] FEP : separating components of dgdl

Hi, I would like to know if there is a way to see the values of each components (angles, dihedrals, Coulomb...) of dgdl when performing FEP, to check whether I correctly defined the topology of state B. Many thanks, Michael Bon <>___ gmx-users maili