[gmx-users] acpype generated different tip3p water paramters
alanwilter at gmail.com
Thu Oct 6 12:35:19 CEST 2011
Indeed, if you do the other way:
0.65084/4.184 = 0.15555 ~ 0.156
On 6 October 2011 08:17, Yun Shi <yunshi09 at gmail.com> wrote:
> Hi Alan,
> So is acpype using a conversion factor of 4.184 for dihedral force
> 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,
> >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
> >think you need.
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Alan Wilter SOUSA da SILVA, DSc
Bioinformatician, UniProt - PANDA, EMBL-EBI
CB10 1SD, Hinxton, Cambridge, UK
+44 1223 49 4588
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