[gmx-users] A patch of opls-aa parameters for ester

[nichloas at sohu.com]

A patch of opls-aa parameters for ester

1.
*** old/ffoplsaanb.itp  2003-08-15 11:02:09.000000000 +0800
--- new/ffoplsaanb.itp  2003-09-01 16:44:07.000000000 +0800
***************
*** 357,363 ****
   opls_463   CA     12.01100     0.140       A    3.55000e-01  2.93076e-01
   opls_465   C_2    12.01100     0.510       A    3.75000e-01  4.39614e-01
   opls_466   O_2    15.99940    -0.430       A    2.96000e-01  8.79228e-01
!  opls_467   OS1    15.99940    -0.330       A    3.00000e-01  7.11756e-01
   opls_468   CT     12.01100     0.160       A    3.50000e-01  2.76329e-01
   opls_469   HC      1.00800     0.030       A    2.42000e-01  6.28020e-02
   opls_470   C      12.01100     0.635       A    3.75000e-01  4.39614e-01
--- 357,363 ----
   opls_463   CA     12.01100     0.140       A    3.55000e-01  2.93076e-01
   opls_465   C_2    12.01100     0.510       A    3.75000e-01  4.39614e-01
   opls_466   O_2    15.99940    -0.430       A    2.96000e-01  8.79228e-01
!  opls_467   OS     15.99940    -0.330       A    3.00000e-01  7.11756e-01
   opls_468   CT     12.01100     0.160       A    3.50000e-01  2.76329e-01
   opls_469   HC      1.00800     0.030       A    2.42000e-01  6.28020e-02
   opls_470   C      12.01100     0.635       A    3.75000e-01  4.39614e-01

in fact there is no OS1 type in ffoplsaabon.itp, so i change it to OS type


2.
*** old/ffoplsaabon.itp 2003-08-15 11:02:09.000000000 +0800
--- new/ffoplsaabon.itp 2003-09-01 19:09:31.000000000 +0800
***************
*** 40,45 ****
--- 40,46 ----
    C_3   NC      1    0.13580   382673.5   ; CYT
    C     O       1    0.12290   477295.2   ; URAGUA,CYT,AA
    C     O_2     1    0.12290   477295.2   ; URAGUA,CYT,AA
+   C_2   O_2     1    0.12290   477295.2   ; esters
    C     O_3     1    0.12290   477295.2   ; URAGUA,CYT,AA
    C     O2      1    0.12500   549308.2   ; GLU,ASP
    C_3   O2      1    0.12500   549308.2   ; GLU,ASP
***************
*** 463,468 ****
--- 464,471 ----
    CT     C      O_2     1   120.400    669.888   ;
    CT     C      O_3     1   120.400    669.888   ;
    CT     C_2    O_2     1   120.400    669.888   ;
+   CT     C_2    OS      1   111.400    677.808   ; from oplsaa/tinker 4.0 
param
+   O_2    C_2    OS      1   123.400    694.544   ; -idem-
    CT_2   C      O       1   120.400    669.888   ;
    CT_2   C      O_2     1   120.400    669.888   ;
    CT_2   C      O_3     1   120.400    669.888   ;

add some missing parameters


3.
of course, you should add improper dihedral angle in your rtp or itp file
I add this one:

 [ impropers ]
    C_2    CT    O_2    OS    improper_O_C_X_Y


Li Daobing



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