ubject: Re: [gmx-users] The solvation free energy of a vdw ligand
> To: "Discussion list for GROMACS users"
> Date: Friday, February 17, 2012, 2:37 PM
>
>
> Tanping Li wrote:
> > Hey Justin,
> >
> > Thanks for the help. There is a ligand in my system,
&
Tanping Li wrote:
Hey Justin,
Thanks for the help. There is a ligand in my system, whose top file comes
from the PRODRG package. PRODRG package only gives the ffgmx force field.
There is a newer version of PRODRG that produces Gromos96 43a1 topologies. The
quality of PRODRG topologies is g
. Thanks again and have a
good weekend!
Tanping
--- On Fri, 2/17/12, Justin A. Lemkul wrote:
> From: Justin A. Lemkul
> Subject: Re: [gmx-users] The solvation free energy of a vdw ligand
> To: "Discussion list for GROMACS users"
> Date: Friday, February 17, 2012, 1:38
Tanping Li wrote:
Hey Justin,
Thanks for the help. I've generated big size of data so I hope I can find the
way to fix the problem before transfer to the new version.
I just find that it gives me problem when I use the self-defined atom type in
the state B, however works fine if I use the e
al, but haven't find that.
Tanping
--- On Fri, 2/17/12, Justin A. Lemkul wrote:
> From: Justin A. Lemkul
> Subject: Re: [gmx-users] The solvation free energy of a vdw ligand
> To: "Discussion list for GROMACS users"
> Date: Friday, February 17, 2012, 10:14
Tanping Li wrote:
Dear all,
I posted the message yesterday and haven't get a response. My trouble is that: when I calculate the solvation free energy of a vdw ligand, the energy of lambda=0 varies with different state B.
Does anyone has the similar experience? I greatly appreciate your help s
Dear all,
I posted the message yesterday and haven't get a response. My trouble is that:
when I calculate the solvation free energy of a vdw ligand, the energy of
lambda=0 varies with different state B.
Does anyone has the similar experience? I greatly appreciate your help since I
tried a lot
7 matches
Mail list logo
