Ravi Kumar Venkatraman wrote:
Dear All,
*Sorry folks* without following the subsequent lines I came
to wrong conclusion. But I got stuck with some other problem. After
concatenating the dppc128 periodicity corrected box and kalp box the
numbers indices of the atoms are not continuos so when I run the grompp
command I am getting an error. Is there any easy way to correct those
numbers in an easy way.
What error are you getting? The numbering in the .gro file should not cause a
problem. Non-consecutive numbering in the .top can cause a fatal error, but
should not be relevant here.
-Justin
I am showing part of the final gro file to explain my problem clearly
16ALA CA 132 3.227 3.454 4.449
16ALA CB 133 3.160 3.571 4.374
16ALA C 134 3.130 3.393 4.550
16ALA O 135 3.149 3.408 4.670
17NH2 N 136 3.044 3.305 4.501
17NH2 H1 137 3.046 3.283 4.404
* 17NH2 H2 138 2.978 3.261 4.561**
1DPPC C1 1 1.577 5.265 0.920*
1DPPC C2 2 1.675 5.295 1.135
1DPPC C3 3 1.648 5.482 0.985
1DPPC N4 4 1.680 5.338 0.995
1DPPC C5 5 1.808 5.301 0.932
1DPPC C6 6 1.929 5.396 0.953
Thank you in Advance.
*With Regards,
Ravi Kumar Venkatraman,
IPC Dept., IISc,
Bangalore, INDIA.
+91-9686933963.*
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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