From e347a0476b107337b4b4deb82f69aa70afa342f5 Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 11:00:08 +0100 Subject: [PATCH] decrease accuracy of rc-cs2backbone regtest --- regtest/isdb/rt-cs2backbone/forces.reference | 2 +- regtest/isdb/rt-cs2backbone/plumed.dat | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/regtest/isdb/rt-cs2backbone/forces.reference b/regtest/isdb/rt-cs2backbone/forces.reference index 936aa6127f..62ff6ca4d8 100644 --- a/regtest/isdb/rt-cs2backbone/forces.reference +++ b/regtest/isdb/rt-cs2backbone/forces.reference @@ -1,2 +1,2 @@ #! 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9.261118 -7.248313 8.081784 -13.016536 -2.556245 7.062747 1.668639 -6.036458 6.935480 -3.091267 12.079511 -1.087766 -4.541921 -0.163220 1.755390 5.104527 -4.406865 -2.516969 0.051672 -6.618638 -6.700269 -12.196840 2.568091 -5.346335 3.411973 1.016986 2.214663 -2.392808 11.538230 -1.858311 -2.290076 11.491056 -2.996134 -6.024921 -8.466552 5.139414 0.384590 0.877911 4.595972 14.632120 5.452962 4.043739 diff --git a/regtest/isdb/rt-cs2backbone/plumed.dat b/regtest/isdb/rt-cs2backbone/plumed.dat index 185611d085..6d2765a46a 100644 --- a/regtest/isdb/rt-cs2backbone/plumed.dat +++ b/regtest/isdb/rt-cs2backbone/plumed.dat @@ -7,7 +7,7 @@ ste: STATS ARG=ens.* PARARG=(cs\.expca-.*),(cs\.expcb-.*),(cs\.exphn-.*),(cs\.ex RESTRAINT ARG=st.sqdevsum,ste.corr AT=0,1 KAPPA=0,0 SLOPE=1,1 -DUMPFORCES ARG=(cs\.ca-.*),(cs\.cb-.*),(cs\.hn-.*),(cs\.nh-.*) FILE=forces +DUMPFORCES ARG=(cs\.ca-.*),(cs\.cb-.*),(cs\.hn-.*),(cs\.nh-.*) FILE=forces FMT=%10.6f csa: CS2BACKBONE ATOMS=1-2612 DATADIR=../data/ TEMPLATE=template.pdb NEIGH_FREQ=1 NOPBC CAMSHIFT RESTRAINT ARG=csa AT=0 KAPPA=0 SLOPE=1.0