[gmx-users] Implicit sovent simulation with CHARMM FF

[supermanczx]

Hi, all
I have trouble grompping my systems containing drug-like molecules. I am using Charmm parameter and the addion of atomtypes and pairtypes
were all done. Under explicit condition everthing is alright and I also added the missing atomtypes in the gb.itp under the charmm.ff folder like this

[ implicit_genborn_params ]
; Atom type     sar     st      pi      gbr      hct
;2013.1.21. 7 new parameter based on approximate atom type
 CB             0.180   1       1.073   0.1875   0.72 ; CA
 SMMF           0.180   1       1.121   0.1775   0.96 ; S
 CR             0.200   1       0.880   0.190    0.72 ; CT3
 OR             0.152   1       1.080   0.1535   0.85 ; OH1
 HCMM           0.1     1       1       0.125    0.85 ; HA
 HOCC           0.1     1       1       0.115    0.85 ; H
 HOR            0.1     1       1       0.115    0.85 ; H

But I still got error when running grompp: 

Couldn't find topology match for atomtype CB
Aborted


I'v scanned the mail list and althouth this problem has been disccussed , it seems there is no direct answer for it. Anyone knows where to add extra parameter for these 7 new atomtypes?

Sincerely,
2013-01-21 



zxchen, Ph.D