[gmx-users] HEME-cysteine gromacs simulation

You always need a correct topology. The main issue here is that you need to have correct parameters. Where did you get your heme and Fe parameters? Were you careful about the Fe state oxidation state? I suspect that most people use Amber because of their antechamber program, which seems lik

Re: [gmx-users] HEME-cysteine gromacs simulation

?? wrote: HI all: I want to run a simulation with heme group(cytochrome p450). i have made a 3-d structure model for a cytochrome p450 .I use the ffG43a1 force field,someone told me that i need both suitable parameters for your desired force field, and then to construct a correct topolog

[gmx-users] HEME-cysteine gromacs simulation

HI all: I want to run a simulation with heme group(cytochrome p450). i have made a 3-d structure model for a cytochrome p450 .I use the ffG43a1 force field,someone told me that i need both suitable parameters for your desired force field, and then to construct a correct topology. I read lots o