[gmx-users] Re: One molculetype for 3 proteins
s.neumann08 at gmail.com
Fri May 25 11:32:25 CEST 2012
Yes, it works (-chainsep interactive: merge = yes ) but when you process to
grompp there is an error:
Unknown cmap torsion between atoms 6002 6004 6006 6017 6021
pdb2gmx takes the cmap for the atoms e.g. last two residues of chain A with
first three residues of chain B. Removing these lines does not solve the
problem. Any suggestions appreciated!
On Fri, May 25, 2012 at 9:57 AM, Steven Neumann <s.neumann08 at gmail.com>wrote:
> On Thu, May 24, 2012 at 10:04 PM, Francesca <francesca.stanzione at unina.it>wrote:
>> I checked and the resul is the same...but now I know I can use -chainsep
> Yes, it works (-chainsep interactive: merge = no ) but when you process to
> grompp there is an error:
> Unknown cmap torsion between atoms 6002 6004 6006 6017 6021
> pdb2gmx takes the cmap for the atoms e.g. last two residues of chain A
> with first three residues of chain B. Does removing this lines will be
> reasonable or some torsions wont be taken into account?
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