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methanol_ions.psf 1.75 KB
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ChayaSt's avatar
added test for scaled 1-4 LJ  
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48 
PSF EXT

       4 !NTITLE
 REMARKS original generated structure x-plor psf file
 REMARKS topology ../../../../../Charmm36_FF/toppar/top_all36_cgenff.rtf 
 REMARKS topology ../../../../../Charmm36_FF/toppar/toppar_water_ions.str 
 REMARKS segment ION { first NONE; last NONE; auto angles dihedrals }

       8 !NATOM
         1 METH     1        MEOH     CB       CG331   -0.040000       12.0110           0
         2 METH     1        MEOH     OG       OG311   -0.650000       15.9994           0
         3 METH     1        MEOH     HG1      HGP1     0.420000        1.0080           0
         4 METH     1        MEOH     HB1      HGA3     0.090000        1.0080           0
         5 METH     1        MEOH     HB2      HGA3     0.090000        1.0080           0
         6 METH     1        MEOH     HB3      HGA3     0.090000        1.0080           0
         7 ION      2        SOD      SOD      SOD      1.000000       22.9898           0
         8 ION      3        CLA      CLA      CLA     -1.000000       35.4500           0

       5 !NBOND: bonds
         1         2         1         4         1         5         1         6
         2         3

       7 !NTHETA: angles
         1         2         3         2         1         6         2         1         5
         2         1         4         4         1         6         4         1         5
         5         1         6

       3 !NPHI: dihedrals
         3         2         1         4         3         2         1         5
         3         2         1         6

       0 !NIMPHI: impropers


       0 !NDON: donors


       0 !NACC: acceptors


       0 !NNB

         0         0         0         0         0         0         0         0


       1       0 !NGRP
         0         0         0