Den 2020-03-15 kl. 00:59, skrev Justin Lemkul:
On 3/14/20 7:15 PM, Afsane Farhadi wrote:
I generate a box of 100 molecules of methyldiethanolamine with
insert-molecules command .I downloaded its itp file from ATB server. I
think that forcefield is gromos . after an energy minimization the
thank you so much Mr.justin
Sent from Yahoo Mail on Android
On Sun, Mar 15, 2020 at 3:38, Justin Lemkul wrote:
On 3/14/20 8:05 PM, Afsane Farhadi wrote:
> what do I have to do for solving this mater? I want to use a opls as
> forcefield. how can I find that forcefield for
what do I have to do for solving this mater? I want to use a opls as
forcefield. how can I find that forcefield for methyldiethanolamine?
Sent from Yahoo Mail on Android
On Sun, Mar 15, 2020 at 3:29, Justin Lemkul wrote:
On 3/14/20 7:15 PM, Afsane Farhadi wrote:
> I generate a box of
On 3/14/20 8:05 PM, Afsane Farhadi wrote:
what do I have to do for solving this mater? I want to use a opls as
forcefield. how can I find that forcefield for methyldiethanolamine?
http://zarbi.chem.yale.edu/ligpargen/
-Justin
Sent from Yahoo Mail on Android
On Sun, Mar 15, 2020 at
On 3/14/20 7:15 PM, Afsane Farhadi wrote:
I generate a box of 100 molecules of methyldiethanolamine with insert-molecules
command .I downloaded its itp file from ATB server. I think that forcefield is
gromos . after an energy minimization the potential energy is positive. the
mdp file is
I generate a box of 100 molecules of methyldiethanolamine with insert-molecules
command .I downloaded its itp file from ATB server. I think that forcefield is
gromos . after an energy minimization the potential energy is positive. the
mdp file is attached.
Sent from Yahoo Mail on Android--
