Re: [gmx-users] How to treat an isolated iron (Fe 2+)

If you are interested in develop parameters for Fe2+ suitable to your system without huge computational efforts, see this reference: de Araujo, AS; Sonoda, MT; Piro, OE, et al. JOURNAL OF PHYSICAL CHEMISTRY B Volume: 111 Issue: 9 Pages: 2219-2224 Alexandre Zhong Zheng escreveu: hi

Re: [gmx-users] How to treat an isolated iron (Fe 2+)

Zhong Zheng wrote: hi all I have an isolated iron in the protein. If I don't' put that iron in, everything runs through fine. However, if I put the iron in, the mdrun step (doing energy minimization) will clash. It says segmentation fault and lots of LINCS WARNING. The iron has a +2 charge

[gmx-users] How to treat an isolated iron (Fe 2+)

hi all I have an isolated iron in the protein. If I don't' put that iron in, everything runs through fine. However, if I put the iron in, the mdrun step (doing energy minimization) will clash. It says segmentation fault and lots of LINCS WARNING. The iron has a +2 charge with four His lig