[gmx-users] SPC/E water for Charmm ff implementation

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jul 21 06:05:46 CEST 2011

On 21/07/2011 12:59 PM, E. Nihal Korkmaz wrote:
> Dear all,
> I was trying to see the LJ parameters for SPC/E water in Charmm27.ff 
> implementation in Gromacs. In the ffnonbonded.itp file i can see 
> parameters for TIP3P, TIP4P, SPC but not for SPC/E. Does SPC/E use the 
> same parameters with SPC? (but the charges listed in the 
> ffnonbonded.itp is different than the ones listed in spce.itp)

Why not check out the primary literature? Search GROMACS manual for SPC, 
follow the reference link for the relevant citation.


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