Re: [gmx-users] Error using grompp - atomtype not found

...@maillist.sys.kth.se [gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of Justin Lemkul [jalem...@vt.edu] Sent: Monday, May 25, 2015 7:34 PM To: gmx-us...@gromacs.org Subject: Re: [gmx-users] Error using grompp - atomtype not found On 5/25/15 11:08 AM, Sotirios Dionysios I. Papadatos

Re: [gmx-users] Error using grompp - atomtype not found

From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of Justin Lemkul [jalem...@vt.edu] Sent: Monday, May 25, 2015 7:34 PM To: gmx-us...@gromacs.org Subject: Re: [gmx-users] Error using grompp - atomtype not found On 5/25

[gmx-users] Error using grompp - atomtype not found

Hi, I have made a molecule.itp, which is what I want to run MD calculations on. Meaning I couldn't produce it with pdb2gmx but I rather made a .top with vi editor. When I try to use grompp it says atomtype opls_ not found. I have added all the needed atoms in atomtypes.atp of the ff I

Re: [gmx-users] Error using grompp - atomtype not found

On 5/25/15 11:08 AM, Sotirios Dionysios I. Papadatos wrote: Hi, I have made a molecule.itp, which is what I want to run MD calculations on. Meaning I couldn't produce it with pdb2gmx but I rather made a .top with vi editor. When I try to use grompp it says atomtype opls_ not found. I