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 0.190 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
-- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
