-boun...@gromacs.org] On
Behalf Of Alex Smolyanitsky
Sent: 03 May 2010 21:32
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] POPC 53a6 topology (dihedral multiplicity)
Thanks Andreas.
Is there any difference force-wise between this and our little workaround?
Alex
On Mon, May 3
l...@asu.edu]
> Sent: 03 May 2010 18:22
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] POPC 53a6 topology (dihedral multiplicity)
>
> Yup, those are indeed constants associated with phi2 (Fig. 1(B)), thanks.
>
> Just in case anyone else is faced with the same iss
...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf
Of Alex Smolyanitsky [asmol...@asu.edu]
Sent: 03 May 2010 18:22
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] POPC 53a6 topology (dihedral multiplicity)
Yup, those are indeed constants associated with phi2 (Fig. 1(B)), thanks
Yup, those are indeed constants associated with phi2 (Fig. 1(B)), thanks.
Just in case anyone else is faced with the same issue, as far as forces are
concerned, these dihedrals can be commented out. When considering the energy
associated with dihedrals, just shift it appropriately.
On Mon, May 3,
HAve look at the paper describing the topology ...
On May 3, 2010, at 6:52 PM, Alex Smolyanitsky wrote:
Hello everyone,
I am trying to include a POPC 53a6 topology from
LipidsForGro96_53a6.zip ( http://www.gromacs.org/index.php?title=Download_%26_Installation/User_contributions/Molecule_to
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