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yida木蟲(chóng) (小有名氣)
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[求助]
采用Discover優(yōu)化結(jié)構(gòu)找不到相應(yīng)參數(shù)
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我采用Discover模塊優(yōu)化糖分子時(shí)總是出現(xiàn)以下內(nèi)容，compass，pcff，cvff力場(chǎng)都試過(guò)了，還是出現(xiàn)以下提示： Error: Energy expression: cannot find parameters for bond: H1(ag_m)-C1(ag_m) Error: Energy expression: cannot find parameters for bond: C1(ag_m)-O1(ag_m) Error: Energy expression: cannot find parameters for bond: C1(ag_m)-H3(ag_m) Error: Energy expression: cannot find parameters for bond: C1(ag_m)-C3(ag_m) Error: Energy expression: cannot find parameters for bond: O1(ag_m)-C2(ag_m) Error: Energy expression: cannot find parameters for bond: C2(ag_m)-H2(ag_m) Error: Energy expression: cannot find parameters for bond: C2(ag_m)-C12(ag_m) Error: Energy expression: cannot find parameters for bond: C2(ag_m)-C5(ag_m) Error: Energy expression: cannot find parameters for bond: C3(ag_m)-H4(ag_m) Error: Energy expression: cannot find parameters for bond: C3(ag_m)-C4(ag_m) Error: Energy expression: cannot find parameters for bond: C3(ag_m)-N1(ag_m) Error: Energy expression: cannot find parameters for bond: N1(ag_m)-H5(ag_m) Error: Energy expression: cannot find parameters for bond: N1(ag_m)-S3(ag_m) Error: Energy expression: cannot find parameters for bond: C4(ag_m)-H6(ag_m) Error: Energy expression: cannot find parameters for bond: C4(ag_m)-C5(ag_m) Error: Energy expression: cannot find parameters for bond: C4(ag_m)-O2(ag_m) Error: Energy expression: cannot find parameters for bond: O2(ag_m)-H7(ag_m) Error: Energy expression: cannot find parameters for bond: C5(ag_m)-O12(ag_m) Error: Energy expression: cannot find parameters for bond: C5(ag_m)-O3(ag_m) Error: Energy expression: cannot find parameters for bond: O3(ag_m)-C6(ag_m) Error: Energy expression: cannot find parameters for bond: C6(ag_m)-C8(ag_m) Error: Energy expression: cannot find parameters for bond: C6(ag_m)-O4(ag_m) Error: Energy expression: cannot find parameters for bond: C6(ag_m)-H12(ag_m) 想問(wèn)下有沒(méi)有哪位大俠遇到過(guò)這種情況？最終怎么解決的��？現(xiàn)在卡到這里了，很是郁悶啊，急需幫助！  |
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