标题: pdb2gmx选择水模型时报错 [打印本页] 作者Author: kellyisgood 时间: 2023-2-13 19:32 标题: pdb2gmx选择水模型时报错 输入命令：gmx_mpi pdb2gmx -f R1MYT.pdb -o R1MYT_processed.gro
报错提示：Fatal error:
Atom OCT1 in residue GLY 153 was not found in rtp entry GLY with 8 atoms
while sorting atoms.
力场选择：CHARMM all-atom force field
水模型选择：TIP3P CHARMM-modified TIP3P water model (recommended over original TIP3P)