[gmx-users] 转发: [gmx-user]Error by pdb 2gmx

Dear Yanmei Song： I used gromacs version 3.3.1. I update ffG45a3.rtp to include my molecule. When I run pdb2gmx using my molecules with the command:   "pdb2gmx -f min_C16.pdb -o C16.pdb -p topol.top -ff G45a3"    I got the error message: "  Opening library file ffG45a3.rtp   Opening li

[gmx-users] [gmx-user]Error by pdb2gmx

Dear Yanmei Song： I used gromacs version 3.3.1. I update ffG45a3.rtp to include my molecule. When I run pdb2gmx using my molecules with the command:   "pdb2gmx -f min_C16.pdb -o C16.pdb -p topol.top -ff G45a3"    I got the error message: "  Opening library file ffG45a3.rtp   Opening library file 

[gmx-users] Re: [gmx-user]Error by pdb2gmx (Mark Abraham)

Dear Mark: I used gromacs version 3.3.1. I update ffG45a3.rtp to include my molecule. And the rtp of my molecule is in the attached file DRG.txt.   Thank you very much!   Angel [ DRG2 ] [ atoms ] CCN CH3 0.0 1 CCM CH1 0.08300 2 CCO CH3 0.03300 2

[gmx-users] [gmx-user]Error by pdb2gmx

Dear Editors: I used gromacs version 4.0.7. I update ffG45a3.rtp to include my molecule with its rtp in the attached file DRG.txt.And the pdb file of my molecule is mol.txt and also attached. When I used the following command,there is an error! "pdb2gmx_mpi -ff G45a3 -f iso-C16.PDB" Opening l

[gmx-users] RE: [gmx-user]Error by pdb2gmx (Dallas

Dear Dallas: Thanks a lot for your reply. But I didn't quite understand "no function types defined in your bonds, angles and dihedrals". Could you give more details? Angel > > Today's Topics: > >    1. RE: [gmx-user]Error by pdb2gmx (Dallas > B. Warren) >    2. Re: Virial and Pressur

[gmx-users] Re:[gmx-user]Error by pdb2gmx( Dallas B. Warren)

> Dear Dallas: >    Thanks a lot for your reply. >    But I didn't quite understand "no > function types defined in your bonds, angles and dihedrals". > Could you give more details? >     > Angel > > > Today's Topics: 1. RE: [gmx-user]Error by pdb2gmx (Dallas B. Warren) 2. Re: Virial an