已解决：使用LCPO方法计算non-polar component of desolvation free energy应如何...

乄whisper乄

文献"Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein-peptide complexes"
Materials and Methods 部分 MM/PBSA and MM/GBSA calculations 中提到“The non-polar component of desolvation free energy was estimated by the LCPO algorithm 56 where γ and b were set to 0.0072 and 0, respectively.”请问是在GBSA input文件中设置该项对应的参数？还是使用对应工具计算？

乄whisper乄

sobereva 发表于 2025-5-21 08:51
输入文件里可以设
surfoff、surften。详见手册

感谢老师

sobereva

输入文件里可以设
surfoff、surften。详见手册