I noticed that the force constant used in OpenFF 2.2.1 for [#6:1]=[#8X1+0,#8X2+1:2] bond is quite high. Compared to protein force field (Amber14 SB), where such bond is present in Asparagine, the force constant used for small molecule is 1.5 times higher. In some of my runs this leads to problems, when running with HMR and time step 4 ps. I am just wondering, why would the force constant for this double bond would be so much higher than for a similar double bond in protein force field? Is this something expected? What are the potential drawbacks of reducing this constant a bit, to gain simulation stability?
I noticed that the force constant used in
OpenFF 2.2.1for[#6:1]=[#8X1+0,#8X2+1:2]bond is quite high. Compared to protein force field (Amber14 SB), where such bond is present in Asparagine, the force constant used for small molecule is 1.5 times higher. In some of my runs this leads to problems, when running with HMR and time step 4 ps. I am just wondering, why would the force constant for this double bond would be so much higher than for a similar double bond in protein force field? Is this something expected? What are the potential drawbacks of reducing this constant a bit, to gain simulation stability?