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楼主 Author: ovolcano
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[Amber] AMBER非标准氨基酸时出现could not find bond parameter

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发表于 Post on 2025-5-15 15:56:46 | 只看该作者 Only view this author
你好,我的好像和你的类似,缺少结晶水的角度参数,请问该如何解决呢?
/opt/amber22/bin/teLeap: Error!
Could not find angle parameter for atom types: HW - Y4 - HW
        for atom H1 at position 8.762411, -11.683037, -11.870854,
            atom O at position 7.805411, -11.683037, -11.870854,
        and atom H2 at position 7.565411, -10.756037, -11.870854.

/opt/amber22/bin/teLeap: Error!
Could not find angle parameter for atom types: HW - Y5 - HW
        for atom H1 at position 10.797411, -9.612037, -12.714854,
            atom O at position 9.840411, -9.612037, -12.714854,
        and atom H2 at position 9.600411, -8.685037, -12.714854.

/opt/amber22/bin/teLeap: Error!
Could not find angle parameter for atom types: HW - Y6 - HW
        for atom H1 at position 8.124411, -8.884037, -11.312854,
            atom O at position 7.167411, -8.884037, -11.312854,
        and atom H2 at position 6.927411, -7.957037, -11.312854.
Building proper torsion parameters.
Building improper torsion parameters.
total 2760 improper torsions applied
Building H-Bond parameters.
Incorporating Non-Bonded adjustments.

/opt/amber22/bin/teLeap: Warning!
Parameter file was not saved.

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