Dear Forcebalance developers, I want to parameterize some LJ parameters of my system using a CustomNonbondedForce in OpenMM . I am running the calculation ad getting the below mentioned result. Liquid phase MD simulation #=======================================================================# #| [9...

Hello OpenMM Developers, I am working on salt-water system and want to customize the interaction parameters of the ions of the salt using addInteractionGroups() in CustomNonbondedForce. For this, first I am looking to find energy for CustomNonBondedForce when every atom is interacting with every oth...

Hello Peter, Reading your answers to some of the previously asked questions, I came to know that more than one CustomNonbondedForce can be added to the system. But when I was added 2 CustomNonbondedForces in my forcefield (.xml) file and ran the calculations. I got the following error: openmm.OpenMM...

Hello Peter, I want to use below mentioned Buckingham potential for my system (salt in water) A*exp(-Br) - C/r^6 I want to use this form in <CustomNonBondedForce> tag and want to implement pair specific parameters for A, B and C for different non-bonding interaction pairs in my system that can overw...

Hello Peter,

Thank you so much for your answers and time. It is clear to me how to overwrite the parameters using <LennardJonesForce> tag but I have an another query regarding other functional forms which I am gonna ask in a new thread.

Hello Peter, I was working on your suggestions and I have some queries. First thing is overwriting the parameters using the <LennardJonesForce> tag works when I have to use only Lennard Jones potential to represent every non-boned interaction of my system which is not what I want to do. I want to mo...

Hello OpenMM Developers, Is there any way to implement pair specific parameters in the CustomNonBondedForce that can overwrite the parameters generated by the combination rule? Suppose I want to use an energy expression (defined in CustomNonBondedForce) for my system which is salt in water. I define...

Thanks for your reply Peter. As I mentioned earlier, I want to try customization on ions only (means I want to try new functional forms and corresponding parameters only on the ions of the salt) and keep everything for H and O of water molecules as such as they are defined for tip3p. I tried to put ...

Hello, I want to perform CustomNonbondedForce calculations for an aqueous solution of salt. I want to apply customization only on the ions of the salt and not on the water molecules. So during my calculation, I defined a CustomNonbondedForce and gave parameters for the ions (parameters in the Nonbon...

Thank you so much for the reply.

Regards,
Robin