[gmx-users] TIP4P and cg ?

[Weihua Guo]

Hi gmxusers,
 
 Does anyone have a "flexible" type of tip4p.itp that I can use for
 conjugate gradient minimization? 
 
 My system is a solvated (TIP4P) peptide in opls force field. Using cg to
 minimize requires the system completely free of constraints. If I use
 "define = -DFLEXIBLE" it will point to the flexible spc water, which has
 different number of particles with tip4p and "grompp" won't work.
 
 Will the minimization work fine if I just remove the "exclusions" part
 from the tip4p itp file?
 
 Thanks,
 Weihua Guo


Weihua Guo
The University of Chicago
5735 S Ellis Ave 
Chicago, IL 60637