Re: [gmx-users] Help with defining new residue (OXY--HEME)

2010-06-21 Thread Omololu Akin-Ojo
defining new residue (OXY--HEME) To: "Discussion list for GROMACS users" Date: Monday, June 21, 2010, 9:02 AM Omololu Akin-Ojo wrote: > Hi, > > I obtained parameters for a Morse potential between Oxygen molecule and Iron > in heme (from ab initio calculations).  How ca

Re: [gmx-users] Help with defining new residue (OXY--HEME)

2010-06-21 Thread Justin A. Lemkul
Omololu Akin-Ojo wrote: Hi, I obtained parameters for a Morse potential between Oxygen molecule and Iron in heme (from ab initio calculations). How can I use this potential with the GROMOS96 parameters? I thought of a couple of options: 1) Define a new residue -- OXYHEM using the same pa

[gmx-users] Help with defining new residue (OXY--HEME)

2010-06-21 Thread Omololu Akin-Ojo
Hi, I obtained parameters for a Morse potential between Oxygen molecule and Iron in heme (from ab initio calculations).  How can I use this potential with the GROMOS96 parameters? I thought of a couple of options: 1) Define a new residue -- OXYHEM using the same parameters for HEME as in ffG4