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<P><FONT SIZE=2>Hi All,<BR>
<BR>
I have included a new amino acid- phosphoserine(PSE) in rtp file. Although,I included the amino acid in ffG43a1.hdb and<BR>
<BR>
pdb2gmx -f xxx.pdb -o xxx.gro -ignh -missing -p xxx.top, gives<BR>
<BR>
WARNING: atom H is missing in residue PSE 67 in the pdb file<BR>
You might need to add atom H to the hydrogen database of residue PSE<BR>
in the file ff???.hdb<BR>
<BR>
When I run mdrun, i am getting segmentation fault.<BR>
<BR>
<BR>
Can anyone advise me where might be problem?<BR>
<BR>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<BR>
in ffG43a1.rtp<BR>
[ PSE ]<BR>
<BR>
[ atoms ]<BR>
N N -0.28000 0<BR>
H H 0.28000 0<BR>
CA CH1 0.00000 1<BR>
CB CH2 0.15000 2<BR>
OG OA -0.54800 2<BR>
P P 0.79800 2<BR>
O1P OM -0.80000 2<BR>
O2P OM -0.80000 2<BR>
O3P OM -0.80000 2<BR>
C C 0.380 3<BR>
O O -0.380 3<BR>
[ bonds ]<BR>
N H gb_2 <BR>
N CA gb_20 <BR>
CA C gb_26 <BR>
C O gb_4 <BR>
C +N gb_9 <BR>
CA CB gb_26 <BR>
CB OG gb_17 <BR>
P O1P ga_23<BR>
P O2P ga_23<BR>
P O3P ga_23<BR>
P OG ga_27 <BR>
[ angles ]<BR>
; ai aj ak gromos type<BR>
-C N H ga_31 <BR>
H N CA ga_17 <BR>
-C N CA ga_30 <BR>
N CA C ga_12 <BR>
CA C +N ga_18 <BR>
CA C O ga_29 <BR>
O C +N ga_32 <BR>
N CA CB ga_12 <BR>
C CA CB ga_12 <BR>
CA CB OG ga_12 <BR>
OG P O1P ga_23<BR>
OG P O2P ga_23<BR>
OG P O3P ga_23<BR>
CB OG P ga_27<BR>
O1P P O2P ga_28<BR>
O1P P O3P ga_28<BR>
O2P P O3P ga_28<BR>
[ impropers ]<BR>
; ai aj ak al gromos type<BR>
N -C CA H gi_1 <BR>
C CA +N O gi_1 <BR>
CA N C CB gi_2 <BR>
[ dihedrals ]<BR>
; ai aj ak al gromos type<BR>
-CA -C N CA gd_4 <BR>
-C N CA C gd_19 <BR>
N CA C +N gd_20 <BR>
N CA CB OG gd_17 <BR>
CA CB OG P gd_12<BR>
CB OG P O1P gd_11<BR>
CB OG P O2P gd_11<BR>
CB OG P O3P gd_11<BR>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<BR>
in ffG43a1.hdb<BR>
PSE 2<BR>
1 1 N -C CA <BR>
1 2 OG CB CA<BR>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~<BR>
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