From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Sat Apr 29 2006 - 16:18:08 CDT
Hi Per,
is there something wrong with the topology you've outlined here? I don't
know about the charges but everything else seems to be in order. If you
have a look at the standard charmm parameter files you'll note that
ethanol was one of the base fragments used for parameterizing
CT2/CT3/OH1, so you're unlikely to find better parameters than those
already present...
Best,
Peter
Per Jr. Greisen wrote:
>Hi,
>
>Where can i get the parameterfile and topology for ethanol? I have tried
>to build a topology file for the ethanol using existing topology file:
>
> ! ETHANOL
> ! =====================
> ! HA1 HB1
> ! | |
> ! HA3-CA1-CB1-OL1-HL1
> ! | |
> ! HA2 HB2
> !
> RESI EOH 0.00
> GROUP
> ATOM CA1 CT3 -0.27
> ATOM HA1 HA 0.09
> ATOM HA2 HA 0.09
> ATOM HA3 HA 0.09
> ATOM CB1 CT2 0.05
> ATOM HB1 HA 0.09
> ATOM HB2 HA 0.09
> ATOM OL1 OH1 -0.66
> ATOM HO1 H 0.43
>
> BOND CA1 HA1 CA1 HA2 CA1 HA3 CA1 CB1
> BOND CB1 HB1 CB1 HB2
> BOND OL1 CB1
> BOND OL1 HO1
>
> AUTO ANGLES DIHE
>
>Thx
>
>
>
>
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