REMARKS zinc and such,... MASS S 32.06000! sulphur MASS ZN 65.3700 ! ZINC MASS MG 24.30500 remarks to use it specify the following patch command: (after all four remarks CYS have been generated remarks PATCH ZN reference=1=( atom a 20 * ) remarks reference=2=( atom b 30 * ) remarks reference=3=( atom a 11 * ) remarks reference=4=( atom b 22 * ) remarks END PRESidue ZNK { disulfide bridge ...CYS CYS... \DISU/ } GROUP MODIfy ATOM 1CB CHARge= 0.19 END MODIfy ATOM 1SG TYPE=S CHARge=-0.19 END ATOM 1ZN TYPE=ZN CHARGE=+2.0 END GROUP MODIfy ATOM 2CB CHARge= 0.19 END MODIfy ATOM 2SG TYPE=S CHARge=-0.19 END GROUP MODIfy ATOM 3CB CHARge= 0.19 END MODIfy ATOM 3SG TYPE=S CHARge=-0.19 END GROUP MODIfy ATOM 4CB CHARge= 0.19 END MODIfy ATOM 4SG TYPE=S CHARge=-0.19 END ADD BOND 1ZN 1SG ADD BOND 1ZN 2SG ADD BOND 1ZN 3SG ADD BOND 1ZN 4SG ADD ANGLe 1CB 1SG 1ZN ADD ANGLe 2CB 2SG 1ZN ADD ANGLe 3CB 3SG 1ZN ADD ANGLe 4CB 4SG 1ZN ADD ANGLe 1SG 2SG 1ZN ADD ANGLe 1SG 3SG 1ZN ADD ANGLe 1SG 4SG 1ZN ADD ANGLe 2SG 3SG 1ZN ADD ANGLe 2SG 4SG 1ZN ADD ANGLe 3SG 4SG 1ZN END {DISU} RESIdue ZN {* zinc *} GROUP ATOM ZN TYPE=ZN CHARGE=+2.0 END END RESIdue MG GROUp ATOM MG TYPE=MG CHARGE=2.0 END END {MG}