Sorry..I'v made a stupid mistake annotating some lines in the .itp file.
I'v fixed it.
2013-01-21
supermanczx
发件人： supermanczx
发送时间： 2013-01-21 18:59:20
收件人： gmx-users
抄送：
主题： Implicit sovent simulation with CHARMM FF
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 0.1900.72 ; CT3
OR 0.152 1 1.080 0.1535 0.85 ; OH1
HCMM 0.1 1 1 0.1250.85 ; HA
HOCC 0.1 1 1 0.1150.85 ; H
HOR0.1 1 1 0.1150.85 ; 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
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