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. Author manuscript; available in PMC: 2018 Jul 15.
Published in final edited form as: J Chem Theory Comput. 2017 Aug 4;13(9):4253–4269. doi: 10.1021/acs.jctc.7b00359

Table 2.

Summary of simulation sets in this work.

Simulation Set ID Host FF Guest FF Solvent Guest Set
Q4RG-TIP3P Q4 MD-CD RESP/GAFF TIP3P, Na+, Cl− Full 43
Q4RG-TIP3P-sm1 Q4MD-CD RESP/GAFF TIP3P, Na+, Cl− Small 15
Q4RG-TIP3P-sm2 Q4MD-CD RESP/GAFF TIP3P, Na+, Cl− Small 15
Q4RG-TIP3P-sm3 Q4MD-CD RESP/GAFF TIP3P, Na+, Cl− Small 15
Q4RG-TIP3P-shw Q4MD-CD RESP/GAFF TIP3P, Na+, Cl− Small 15
Q4RG-TIP4Pew Q4MD-CD RESP/GAFF TIP4Pew, Na+, Cl− Full 43
Q4RG-SPC Q4MD-CD RESP/GAFF SPC, Na+, Cl− Full 43
Q4RG-OPC Q4MD-CD RESP/GAFF OPC, Na+, Cl− Full 43
Q4RG-OPC-jc Q4MD-CD RESP/GAFF OPC, Na+, Cl− (jc) Full 43
Q4RG-OPC-phos Q4MD-CD RESP/GAFF OPC, Na+, H2PO4−, HP042− Full 43
Q4RG-OPC-jcphos Q4MD-CD RESP/GAFF OPC, Na+, H2PO4−, HPO42−,(jc) Full 43
Q4BG-TIP3P Q4MD-CD AM1-BCC/GAFF TIP3P, Na+, Cl− Full 43
BGRG-TIP3P AM1-BCC/GAFF RESP/GAFF TIP3P, Na+, Cl− Full 43
BGBG-TIP3P AM1-BCC/GAFF AM1-BCC/GAFF TIP3P, Na+, Cl− Full 43