From f4cb31be1f53dc3ddadd948287ffc36a9666fe59 Mon Sep 17 00:00:00 2001 From: Kurt Glaesmann Date: Wed, 24 Jun 2009 17:02:55 +0000 Subject: [PATCH] Update SPC/E water files to new format and add charmm.par file for the parameters --- src/data/charmm_x/charmm.par | 20 ++++++++++++++++++++ src/data/charmm_x/spce.sgm | 25 +++++++++++++------------ src/data/charmm_x/spce_M.sgm | 25 +++++++++++++------------ 3 files changed, 46 insertions(+), 24 deletions(-) create mode 100644 src/data/charmm_x/charmm.par diff --git a/src/data/charmm_x/charmm.par b/src/data/charmm_x/charmm.par new file mode 100644 index 0000000000..c7195cea69 --- /dev/null +++ b/src/data/charmm_x/charmm.par @@ -0,0 +1,20 @@ +AMBER 95 parameter extensions: SPC/E water, GLYCAM93, Solvents +Electrostatic 1-4 scaling factor 0.833333 +Relative dielectric constant 1.000000 +Parameters epsilon R* +Atoms +HWS 1.00800 0.00000E+00 0.00000E+00 1 1111111111 + 1 0.00000E+00 0.00000E+00 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987) +OWS 15.99940 6.50168E-01 1.77661E-01 1 1111111111 + 8 3.25084E-01 1.77661E-01 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987) +Cross +Bonds +OWS -HWS 0.10000 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987) +HWS -HWS 0.16667 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987) +Angles +HWS -OWS -HWS 1.91061 8.36800E+02 +Proper dihedrals +Improper dihedrals +Atom types +End + diff --git a/src/data/charmm_x/spce.sgm b/src/data/charmm_x/spce.sgm index 647a1f5dba..2e08d1cc1a 100644 --- a/src/data/charmm_x/spce.sgm +++ b/src/data/charmm_x/spce.sgm @@ -1,15 +1,16 @@ -$spce M 5.220000 5.220000 5.220000 - 3 3 0 0 0 5.220000 5.220000 5.220000 - 1 OW OWS OWS OWS 1 1 1 1 - -0.847600 0.000000 -0.847600 0.000000 -0.847600 0.000000 - 22HW HWS HWS HWS 1 1 0 0 - 0.423800 0.000000 0.423800 0.000000 0.423800 0.000000 - 33HW HWS HWS HWS 1 1 0 0 - 0.423800 0.000000 0.423800 0.000000 0.423800 0.000000 +$spce + 4.600000 + 3 3 0 0 0 0 1 + 5.220000 + 1 OW 1 1 0 1 1 + OWS -0.847600 0.000000 + 22HW 0 0 0 1 1 + HWS 0.423800 0.000000 + 33HW 0 0 0 1 1 + HWS 0.423800 0.000000 1 1 2 1 1 - 0.100000 0.00000E+00 0.100000 0.00000E+00 0.100000 0.00000E+00 + 0.100000 0.10000E+07 2 1 3 1 1 - 0.100000 0.00000E+00 0.100000 0.00000E+00 0.100000 0.00000E+00 + 0.100000 0.10000E+07 3 2 3 1 1 - 0.163333 0.00000E+00 0.163333 0.00000E+00 0.163333 0.00000E+00 - + 0.163333 0.10000E+07 diff --git a/src/data/charmm_x/spce_M.sgm b/src/data/charmm_x/spce_M.sgm index 647a1f5dba..2e08d1cc1a 100644 --- a/src/data/charmm_x/spce_M.sgm +++ b/src/data/charmm_x/spce_M.sgm @@ -1,15 +1,16 @@ -$spce M 5.220000 5.220000 5.220000 - 3 3 0 0 0 5.220000 5.220000 5.220000 - 1 OW OWS OWS OWS 1 1 1 1 - -0.847600 0.000000 -0.847600 0.000000 -0.847600 0.000000 - 22HW HWS HWS HWS 1 1 0 0 - 0.423800 0.000000 0.423800 0.000000 0.423800 0.000000 - 33HW HWS HWS HWS 1 1 0 0 - 0.423800 0.000000 0.423800 0.000000 0.423800 0.000000 +$spce + 4.600000 + 3 3 0 0 0 0 1 + 5.220000 + 1 OW 1 1 0 1 1 + OWS -0.847600 0.000000 + 22HW 0 0 0 1 1 + HWS 0.423800 0.000000 + 33HW 0 0 0 1 1 + HWS 0.423800 0.000000 1 1 2 1 1 - 0.100000 0.00000E+00 0.100000 0.00000E+00 0.100000 0.00000E+00 + 0.100000 0.10000E+07 2 1 3 1 1 - 0.100000 0.00000E+00 0.100000 0.00000E+00 0.100000 0.00000E+00 + 0.100000 0.10000E+07 3 2 3 1 1 - 0.163333 0.00000E+00 0.163333 0.00000E+00 0.163333 0.00000E+00 - + 0.163333 0.10000E+07