From: Per Jr. Greisen (greisen_at_binf.ku.dk)
Date: Sat Apr 29 2006 - 03:32:42 CDT
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
-- Best Regards Per Jr. Greisen +4528648657
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