JT-1: DTAB Surfactant CGenFF #198
Jacqueline-teixeira
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huh I will take a look on monday. @asukaorr Do you wanna run through your versions and I'll had the SMILES version one. |
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Sure, can you provide the mol2 file?
…On Sat, Jul 30, 2022 at 1:53 PM Sul ***@***.***> wrote:
huh I will take a look on monday. @asukaorr <https://github.com/asukaorr>
Do you wanna run through your versions and I'll had the SMILES version one.
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Hi,
Could you tell me if this dihedral is foreseen in the potential of CGenFF? The head of this surfactant is a choline and the tail is a hydrocarbon.
362 321 318 318 NOT FOUND
NG3P0 CG324 CG321 CG321
270 321 318 318 NOT FOUND
HGP5 CG324 CG321 CG321
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