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Date: | Sat, 15 Dec 2018 01:26:22 -0500 |
Content-Type: | text/plain |
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Hi,
I have just created a DGlcpAb1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNSa1-4LIdopA[2S]a1-4DGlcpNSa1-4DGlcpAb1-OH using GAG builder.
However when I try to run tleap on the generated pdb using:
source leaprc.GLYCAM_06j-1
loadamberprep GLYCAM_06j-1.prep
loadamberprep GlcNS_preliminary.prep
hepc = loadpdb oligo.pdb
I get the following error:
ERROR: Comparing atoms
.R<0ZB 8>.A<C2 17>,
.R<0ZB 8>.A<H1 2>,
.R<0ZB 8>.A<O5 3>, and
.R<4YS 7>.A<O4 25>
to atoms
.R<0ZB 8>.A<C2 17>,
.R<SO3 1>.A<S1 1>,
.R<0ZB 8>.A<O5 3>, and
.R<4YS 7>.A<O4 25>
This error may be due to faulty Connection atoms.
!FATAL ERROR----------------------------------------
!FATAL: In file [chirality.c], line 142
!FATAL: Message: Atom named S1 from SO3 did not match !
Any help or tips on what I'm doing wrong?
Thanks
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