delphi with amber 7

From: Noriaki Okimoto <okimoto.atlas.riken.go.jp>
Date: Sat, 12 Jul 2003 03:34:34 +0900

Dear all,
 I would like to do an MM-PBSA calculation with Delphi and amber 7.
My protein has some new atom types. So, I modified my_amber94_delphi.crg

 and my_parse_delphi.siz, but faced the following error;

//////////////////////////////////////////
=>> Calculating energy / entropy contributions
    Calc contrib for ./test_com.crd.1
        Calc MM/GB/SAS
        Generate PDB
        Calc PB
            Run 0
        Generate PQR
        No radius found for 2681 XX XX
Died at ./mm_pbsa.pl line 1340, <PDB> line 2683.
//////////////////////////////////////////


Anyone are so kind to help me?

Thanks in advance.

Nori
Received on Fri Jul 11 2003 - 19:53:01 PDT