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On 26/02/2012 10:08 PM, shilpa yadahalli wrote:
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<div id="yiv605148117yui_3_2_0_15_132997981838740">Dear
gmx-users,<span><br>
</span></div>
<div id="yiv605148117yui_3_2_0_15_132997981838740"><br>
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<div id="yiv605148117yui_3_2_0_15_132997981838740">I am
using CHARMM27 all-atom force field (with CMAP) -
version 2.0 force field with gromacs 4.5.2 version. <br>
I want to retain my crystal waters in pdb file. I wrote
crystal water according to the same convention when
gromacs solvates protein molecule. <br>
last pat of pdb looks like:<br>
ATOM 1459 CA LEU A 94 9.264 -6.783 6.273
0.0700 2.2750<br>
ATOM 1460 C LEU A 94 9.604 -7.603 5.021
0.3400 2.0000<br>
ATOM 1461 OT1 LEU A 94 10.488 -7.171 4.243
-0.6700 1.7000<br>
ATOM 1462 CB LEU A 94 9.865 -7.422 7.524
-0.1800 2.1750<br>
ATOM 1463 CG LEU A 94 11.295 -7.028 7.888
-0.0900 2.2750<br>
ATOM 1464 CD1 LEU A 94 11.525 -5.554 7.645
-0.2700 2.0600<br>
ATOM 1465 CD2 LEU A 94 11.541 -7.378 9.338
-0.2700 2.0600<br>
ATOM 1466 OT2 LEU A 94 9.160 -8.652 4.607
-0.6700 1.7000<br>
ATOM 1478 OW SOL A 95 10.102 -4.251 13.943
-0.8340 1.7682<br>
ATOM 1479 HW1 SOL A 95 11.032 -3.906 14.073
0.4170 0.2245<br>
ATOM 1480 HW2 SOL A 95 9.584 -4.002 14.761
0.4170 0.2245<br>
ATOM 1481 OW SOL A 96 1.041 -4.800 4.090
-0.8340 1.7682<br>
ATOM 1482 HW1 SOL A 96 0.661 -4.642 5.002
0.4170 0.2245<br>
ATOM 1483 HW2 SOL A 96 1.894 -4.299 3.947
0.4170 0.2245<br>
ATOM 1484 OW SOL A 97 -0.433 3.575 23.826
-0.8340 1.7682<br>
ATOM 1485 HW1 SOL A 97 0.247 2.969 23.412
0.4170 0.2245<br>
ATOM 1486 HW2 SOL A 97 -1.278 3.091 24.054
0.4170 0.2245<br>
<br>
I used reference
(<a class="moz-txt-link-freetext" href="http://pubs.acs.org/doi/full/10.1021/ct900549r">http://pubs.acs.org/doi/full/10.1021/ct900549r</a> ) that
its better to use TIP4-point water model with CHARMM.
But it gives me following fatal error: <br>
<span style="font-weight: bold;">Residue 'HO4' not found
in residue topology database</span><br>
But there is not such atom in my input file. I do not
get such error if I'm using TIP3P water model. <br>
Also, If i delete crystal water molecules, and use
TIP4P, then it doens't give me any error (but i dnt
water to delete crystal water molecule)<br>
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<br>
pdb2gmx TIP4P support for CHARMM was mysteriously removed shortly
before 4.5.2 in commit 73b6d63<br>
<br>
You can try adding the following to your aminoacids.rtp<br>
<br>
Mark<br>
<br>
[ HO4 ] <br>
; TIP4P<br>
[ atoms ]<br>
OW OWT4 0.00 0<br>
HW1 HWT4 0.52 0<br>
HW2 HWT4 0.52 0<br>
MW MWT4 -1.04 0<br>
[ bonds ]<br>
OW HW1<br>
OW HW2<br>
<br>
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