Indeed, if you do the other way: 0.65084/4.184 = 0.15555 ~ 0.156
Alan On 6 October 2011 08:17, Yun Shi <[email protected]> wrote: > Hi Alan, > > So is acpype using a conversion factor of 4.184 for dihedral force > constant? > > I found some dihedral constants as 0.156 in the amber format, which should > be 0.156*4.184=0.652704 in gromacs unit. However, acpype gave a force > constant of 0.65084 after conversion, which is slightly off. I wonder if > this is OK, and I suspect it might be that I used rdparm to check the amber > format value, which only gives 3 decimals for force constants. > > Thanks for the reply, > Yun > > > >Hi Yun, > > > >ACPYPE is working fine. What happens here is I choose the >reproduce the > >exact values one sees in AMBER. > > > >Now why GMX tip3p file choose a different value, I don't know. > > > >Nevertheless, it's pretty simple to put whatever value you want there >if > you > >think you need. > > > >Alan > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Alan Wilter SOUSA da SILVA, DSc Bioinformatician, UniProt - PANDA, EMBL-EBI CB10 1SD, Hinxton, Cambridge, UK +44 1223 49 4588
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