标题: 求助：构建粗粒化双层膜体系step 4报错 Residue 'DPSM ' was not found [打印本页] 作者Author: 学不会太难啦 时间: 2025-11-5 08:15 标题: 求助：构建粗粒化双层膜体系step 4报错 Residue 'DPSM ' was not found 各位老师们好，我想用charmm-gui的Martini Maker制作粗粒化的双层膜和蛋白，但是在第四步添加离子时报错说DPSM was not found，但是DPSM是我在里面选择的膜的组分，怎么会不存在呢？我该怎么解决这个问题？我上传了第三步生成的蛋白和膜的pdb文件，麻烦老师们帮我看看，感谢！
以下是报错信息：Evaluating: 0+1 Parameter: CNTRAND <- "1" CHARMM> if cntrand .gt. 100 stop ! replacement may not work.. stop here Comparing "1" and "100". IF test evaluated as false. Skipping command CHARMM> CHARMM> set randn ?RAND RDCMND substituted energy or value "?RAND" to "0.66951705" Parameter: RANDN <- "0.66951705" CHARMM> if randn .le. 0.5 set Lipdir conf1 ! conf1 and conf2 are two directories Comparing "0.66951705" and "0.5". IF test evaluated as false. Skipping command CHARMM> if randn .gt. 0.5 set Lipdir conf2 ! containing lipid structures Comparing "0.66951705" and "0.5". IF test evaluated as true. Performing command Parameter: LIPDIR <- "CONF2" CHARMM> set randn ?RAND RDCMND substituted energy or value "?RAND" to "0.802335819" Parameter: RANDN <- "0.802335819" CHARMM> if randn .ge. 1.0 goto repeatrand Comparing "0.802335819" and "1.0". IF test evaluated as false. Skipping command CHARMM> calc N = int( @randn * 1000 ) + 1 Parameter: RANDN -> "0.802335819"Evaluating: INT(0.802335819*1000)+1 Parameter: N <- "803" CHARMM> CHARMM> open read card unit 1 name lipid_lib/@lipid/@Lipdir/@lipid_@N.crd Parameter: LIPID -> "DPSM" Parameter: LIPDIR -> "CONF2" Parameter: LIPID -> "DPSM" Parameter: N -> "803" VOPEN> Attempting to open::lipid_lib/dpsm/conf2/dpsm_803.crd:: OPNLGU> Unit 1 opened for READONLY access to lipid_lib/dpsm/conf2/dpsm_803.crd CHARMM> read sequence coor unit 1 MAINIO> Sequence information being read from unit 1. TITLE> * GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) ON MAR, 20. 2013. TITLE> * STREAM FILE FOR TOPOLOGY AND PARAMETER READING TITLE> * DATE: 2/ 4/16 14: 6:54 CREATED BY USER: ROOT TITLE> * RESIDUE SEQUENCE -- 1 RESIDUES DPSM CHARMM> generate L@LipidNum setup noangle nodihedrals first none last none Parameter: LIPIDNUM -> "220" ***** ERROR in GENIC ***** Residue 'DPSM ' was not found.