Hi everyone,

I am interested in using Forcite for some calculations using the OPLS-AA forcefield of Jorgensen et. al.  I have created a *.OFF file that reproduces our test calculations except for one detail.  In the OPLS-AA forcefield the 1-4 vdw and coulomb interactions are scaled by 0.5.  Forcite does not appear to do this.  I have added the "COU_1-4_SCALE_FACTOR 0.5" and "VDW_1-4_SCALE_FACTOR 0.5" lines into the OFF file, but these are being ignored by forcite and is calculating the full 1-4 interaction without scaling.

Looking into it I found this blog post - https://community.accelrys.com/message/3394#3394 from 2009 that indicated that the scaling of 1-4 interaction parameters is currently not supported in Forcite.  Is this still the case?  If so it seems pretty bad that Forcite can't implement correctly a widely used field like OPLS-AA.  Does anyone have any advice as to how to correctly calculate the scaled 1-4 nonbonding parameters.

Thanks,

Brad.