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[综合交流] 求助:构建粗粒化双层膜体系step 4报错 Residue 'DPSM ' was not found

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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.

十分感谢各位老师的帮助!

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