Re: [gmx-users] Request for PDB with the same label as in Gromocs topologies.

Mikko Hellgren wrote: > > Hi all Gromacs users and developers, I wonder if anybody has pdb files > for NAD+ (NADH in Gromacs), NADH (NADP) and Retinol (RTOL) with the same > labels as in Gromacs topologies. This would save me a lot of time in my > work since the atom names in my PDB for the ligan

Re: [gmx-users] Request for PDB with the same label as in Gromocs topologies.

Mobley <[EMAIL PROTECTED]> Date: Tuesday, March 28, 2006 5:30 pm Subject: Re: [gmx-users] Request for PDB with the same label as in Gromocs topologies. To: [EMAIL PROTECTED], Discussion list for GROMACS users > Mikko, > > If I understand correctly what you're asking (that is, what at

Re: [gmx-users] Request for PDB with the same label as in Gromocs topologies.

Mikko, If I understand correctly what you're asking (that is, what atom types in GROMACS correspond to what names in the PDB) this is really nontrivial and there isn't one answer. In particular, each force field has its own set of atom types. There are, for example, many different types of carbon

[gmx-users] Request for PDB with the same label as in Gromocs topologies.

Hi all Gromacs users and developers, I wonder if anybody has pdb files for NAD+ (NADH in Gromacs), NADH (NADP) and Retinol (RTOL) with the same labels as in Gromacs topologies. This would save me a lot of time in my work since the atom names in my PDB for the ligands are different from Gromacs atom