From NWChem
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Just Got Here
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| 9:41:18 PM PDT - Sat, Sep 3rd 2011 |
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Dear all,
Since the Amber force field has been parametrized mainly for the TIP3P water model, I'm trying to use it instead of the default SPC/E. I took the parameters from the standard Amber .in files, translated them into NWChem .par format, so that the stretching and bending parameters for OW and HW atoms correspond to the TIP3P model. However, after running the simulation, bonds and angles are still 1.0 A and 109 deg, respectively. The only files listed in .nwchmrc are amber.par file with TIP3P parameters for HW and OW, HOH.frg and spce.rst, but I didn't find any parameters in the last one, so i left it unmodified.
Can anyone tell me what I am doing wrong? Thank you.
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