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generate the key of your local machine ssh-keygen copy your public key to your remote machine using ssh-copy-id ssh-copy-id -i ~/.ssh/id_rsa.pub username@remoteIP login to remote machine sshusername@remoteIP
用ONIOM优化时遇到: Microiterations cycle 26 out of a maximum of 25 ,maximum number of microiterations cycles exceeded! 解决方法: 1. 可以去一部分水再试。 另外整体结构可以先在UFF下优化,然后再尝试改用ONIOM;或者先尝试不用电子嵌入,优化成功了再开启 (来自计算化学公社) 2. Actually ...
VMD: same residue as within 5 of (resname atp)#选择完整残基 within 5 of (resname atp) #只选择附近原子 Pymol: select atp ,resn atp select v5, atp around 5 # 选择5A内的原子 ...