On 6/22/17 11:23 AM, Dilip H N wrote:
No, its not related to parameterization methodology. it is a different
question...
how can i identify the molecule as methylamine (for example) since in the
.rtp the molecule type is written as [MAM1]
[ MAM1 ]
[ atoms ]
N1 NG321-0.990 0
No, its not related to parameterization methodology. it is a different
question...
how can i identify the molecule as methylamine (for example) since in the
.rtp the molecule type is written as [MAM1]
[ MAM1 ]
[ atoms ]
N1 NG321-0.990 0
C1 CG3AM2 -0.060 1
HN1 HGPAM20.39
Hi,
I don't understand what you are asking. How does it relate to
parameterization methodology?
Mark
On Thu, Jun 22, 2017 at 7:20 AM Dilip H N wrote:
> Thank you for reply..
>
> But how can i identify the molecule as methylamine (for example) since in
> the .rtp the molecule type is written as
Thank you for reply..
But how can i identify the molecule as methylamine (for example) since in
the .rtp the molecule type is written as [MAM1]
[ MAM1 ]
[ atoms ]
N1 NG321-0.990 0
C1 CG3AM2 -0.060 1
HN1 HGPAM20.390 2
HN2 HGPAM20.390 3
HC1 HGAAM20.090 4
Hi,
On Wed, Jun 21, 2017 at 11:59 AM Dilip H N
wrote:
> Hello all.
> 1] I want to knw how the charges are designated/assigned for the each atoms
> in molecule in the .rtp file. ie., as example for methylamine in CHARMM
> FF:-
>
> [ MAM1 ]
> [ atoms ]
> N1 NG321-0.990 0
> C1 CG3AM
Hello all.
1] I want to knw how the charges are designated/assigned for the each atoms
in molecule in the .rtp file. ie., as example for methylamine in CHARMM
FF:-
[ MAM1 ]
[ atoms ]
N1 NG321-0.990 0
C1 CG3AM2 -0.060 1
HN1 HGPAM20.390 2
HN2 HGPAM20.390 3
HC1 HGAAM
