feenstra at chem.vu.nl
Tue Jun 8 18:11:35 CEST 2004
Rainer Boeckmann wrote:
>> The following error for Glycerol:
>> Fatal Error:Atom AO1 in residue NDPH 1 not found in rtp entry with 56
>> while sorting atoms.
>> What function should I suppose to use to overcome these errors.
> just rename the atoms according to the respective .rtp entries.
And check if the names correspond to the right .rtp entries; e.g. Ace
may not be available in all forcefields, and NDPH may be called differently.
Also be aware that pdb2gmx has a few built-in rules to rename some
building blocks (like nucleic acid residues and some common alternative
names for amino acid residues).
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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