hello Ben:
I've just got a question about the format of this script output. I
found that my POPE molecule. As we can see from the following lines that
one POPE was consist of different section including: POPE, OL,PA,PE and
PC. Is that the correct Amber lipids11 FF format ?
thank you very much
best
Albert
TOM 6082 4C21 POPE 334 17.910 9.640 53.040 1.00 0.00 MEMB
ATOM 6083 H14R OL 334 18.670 10.280 52.540 1.00 0.00 MEMB
ATOM 6084 H14S OL 334 16.900 9.950 52.680 1.00 0.00 MEMB
ATOM 6085 5C21 POPE 334 18.180 8.170 52.660 1.00 0.00 MEMB
ATOM 6086 H15R OL 334 17.390 7.520 53.100 1.00 0.00 MEMB
ATOM 6087 H15S OL 334 19.150 7.880 53.120 1.00 0.00 MEMB
ATOM 6088 6C21 POPE 334 18.280 7.910 51.150 1.00 0.00 MEMB
ATOM 6089 H16R OL 334 19.080 8.540 50.720 1.00 0.00 MEMB
ATOM 6090 H16S OL 334 17.320 8.190 50.670 1.00 0.00 MEMB
ATOM 6091 7C21 POPE 334 18.570 6.430 50.850 1.00 0.00 MEMB
ATOM 6092 H17R OL 334 17.740 5.820 51.270 1.00 0.00 MEMB
ATOM 6093 H17S OL 334 19.500 6.140 51.380 1.00 0.00 MEMB
ATOM 6094 C118 OL 334 18.740 6.100 49.360 1.00 0.00 MEMB
ATOM 6095 H18R OL 334 19.680 6.560 48.970 1.00 0.00 MEMB
ATOM 6096 H18S OL 334 17.880 6.480 48.780 1.00 0.00 MEMB
ATOM 6097 H18T OL 334 18.820 5.000 49.210 1.00 0.00 MEMB
TOM 19873 H14S PA 110 -9.353 28.194 -1.421 1.00 0.00 MEMB
ATOM 19874 C115 PA 110 -8.972 26.138 -1.757 1.00 0.00 MEMB
ATOM 19875 H15R PA 110 -7.864 26.139 -1.683 1.00 0.00 MEMB
ATOM 19876 H15S PA 110 -9.342 25.462 -2.557 1.00 0.00 MEMB
ATOM 19877 C116 PA 110 -9.510 25.646 -0.400 1.00 0.00 MEMB
ATOM 19878 H16R PA 110 -9.189 26.413 0.337 1.00 0.00 MEMB
ATOM 19879 H16S PA 110 -9.007 24.673 -0.210 1.00 0.00 MEMB
ATOM 19880 H16T PA 110 -10.617 25.571 -0.456 1.00 0.00 MEMB
ATOM 19747 N31 PC 110 -12.022 39.831 -22.411 1.00 0.00 MEMB
ATOM 19748 C32 PC 110 -11.408 40.988 -21.629 1.00 0.00 MEMB
ATOM 19749 C33 PC 110 -11.703 38.471 -21.831 1.00 0.00 MEMB
ATOM 19750 C34 PC 110 -13.518 40.084 -22.484 1.00 0.00 MEMB
ATOM 19751 C35 PC 110 -11.518 39.718 -23.788 1.00 0.00 MEMB
ATOM 19752 H2A PC 110 -11.640 41.924 -22.115 1.00 0.00 MEMB
ATOM 19753 H2B PC 110 -10.334 40.888 -21.572 1.00 0.00 MEMB
ATOM 19754 H3A PC 110 -12.341 37.716 -22.267 1.00 0.00 MEMB
ATOM 19755 H3B PC 110 -10.658 38.287 -21.631 1.00 0.00 MEMB
ATOM 19756 H3C PC 110 -12.166 38.309 -20.869 1.00 0.00 MEMB
ATOM 19757 H4A PC 110 -14.134 39.353 -22.988 1.00 0.00 MEMB
ATOM 19758 H4B PC 110 -13.989 40.359 -21.552 1.00 0.00 MEMB
ATOM 19759 H4C PC 110 -13.611 40.885 -23.203 1.00 0.00 MEMB
On 05/08/2012 08:36 PM, Benjamin D Madej wrote:
> Hi Albert,
>
> Thanks for the bug report-- it was a problem with the ions from CHARMM. I have fixed the issue and updated the script to v1.1.1.
>
> All the best,
> Ben
> _____________
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Received on Tue May 08 2012 - 12:00:12 PDT
