Re: [gmx-users] converting the frcmod file and off file to gromacs

Thank you for your helpful example. > 在 2016年6月20日，下午11:17，Marlon Sidore 写道： > > Hi, > > What you want is to convert these from amber (kcal) to gromacs (kJ). I > followed successfully another post from the mailing list here: >

Re: [gmx-users] converting the frcmod file and off file to gromacs

Thank you for your recommend. > 在 2016年6月20日，下午10:22，Mark Abraham 写道： > > Hi, > > It sounds like what you want to look for is the documentation for those > file formats. > > Mark > > On Sun, 19 Jun 2016 10:05 OuyangYanhua <15901283...@163.com> wrote: > >> Hi, >> I

Re: [gmx-users] converting the frcmod file and off file to gromacs

Hi, What you want is to convert these from amber (kcal) to gromacs (kJ). I followed successfully another post from the mailing list here: https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2015-September/101115.html What you should do is make sure your conversion is right, by taking an

Re: [gmx-users] converting the frcmod file and off file to gromacs

Hi, It sounds like what you want to look for is the documentation for those file formats. Mark On Sun, 19 Jun 2016 10:05 OuyangYanhua <15901283...@163.com> wrote: > Hi, > I am simulating a protein phosphorylated on Ser and Thr residues using > AMBER99SB-ILDN ff with Gromacs 5.0. I read the