[gmx-users] SPC/E water for Charmm ff implementation
E. Nihal Korkmaz
enihalkorkmaz at gmail.com
Thu Jul 21 08:26:50 CEST 2011
Thanks but I already checked the literature. What I want to do is, to be
able to trace down the parameters in the nonbonded file like it can be done
for any version of gromos. There are slight changes among different force
fields and I'd like to be able to find that. When I find where it reads
spc/e parameters for c27, i want to play with the parameters that's why i am
asking the file read.
On Wed, Jul 20, 2011 at 11:05 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
> 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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Elif Nihal Korkmaz
University of Wisconsin - Biophysics
Member of Qiang Cui & Thomas Record Labs
1101 University Ave, Rm. 8359
Madison, WI 53706
Email: korkmaz at wisc.edu
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